Jawaharlal Nehru Centre for Advanced Scientific Research
Jakkur, Bangalore-560 064, India

Materials Theory Group


Research Papers

232.   Sarkar Sumanta, Jana Rajkumar, Suchitra, Waghmare UV, Kuppan B, Sampath S, Peter Sebastian C, “Ordered Pd2Ge Intermetallic Nanoparticles as Highly Efficient and Robust Catalyst for Ethanol Oxidation”,  Chemistry of Materials,  27,  21,  7459-7467, 2015

231.   Baidya Santu, Waghmare UV,  Paramekanti A,  Tanusri Saha-Dasgupta, “Controlled
confinement of half-metallic two-dimensional electron gas in BaTiO3/Ba2FeReO6/BaTiO3 heterostructures: A first-principles study”,  Physical Review B,  92,  16, 161106, OCT  2015

230.   Kumar Nitesh, Sreedhara MB,   Kouser S,  Waghmare UV,  Rao CNR  “Effect of Nitrogen Substitution in V2O3 on the Metal-Insulator Transition”, Chemphyschem,  16,  13,  2745-2750,  2015

229.   Kouser, Summayya, Thannikoth Anagha, Gupta Uttam,  Waghmare UV,  Rao CNR , “ 2D-GaS as a Photocatalyst for Water Splitting to Produce H2”, Small,  11,  36,  4723-4730,  2015

228.   Paul  Arpita, Sharma Priya, Waghmare UV, “Spin-orbit interaction, spin-phonon coupling, and anisotropy in the giant magnetoelastic effect in YMnO3”,  Physical Review B,  92,  5 , 054106,  AUG 11 2015

227.   Jana  Manoj K,  Singh Anjali, Late Dattatray J,  Rajamathi CR, Biswas  Kanishka,  Felser C, Waghmare  UV,  Rao CNR,  “A combined experimental and theoretical study of the structural, electronic and vibrational properties of bulk and few-layer Td-WTe2”, Journal of Physics-Condensed Matter ,  27,  28, 285401,  2015

226.   Kouser  Summayya, Lingampalli SR,   Chithaiah P,   Roy  A,  Saha Sujoy,  Waghmare UV,  Rao  CNR,  “ Extraordinary Changes in the Electronic Structure and Properties of CdS and ZnS by Anionic Substitution: Cosubstitution of P and Cl in Place of S”, Angewandte Chemie-International Edition , 54 , 28,  8149-8153, 2015

225.   Muthu  DVS,  Teredesai  P,   Saha S,  Suchitra, Waghmare UV,  Sood AK,  Rao CNR,
“Pressure-induced structural phase transitions and phonon anomalies in ReO3: Raman and first-principles study”,  Physical Review B,  91,  22, 224308,  2015

224.   Upadhyay Sumant, Sharma D, Satsangi VR,  Shrivastav R,  Waghmare UV, Dass Sahab,   “Spray pyrolytically deposited Fe-doped Cu2O thin films for solar hydrogen generation: Experiments & first-principles analysis”, Materials Chemistry And Physics, 160, 32-39, 2015

223.   Bhogra Meha, Ramamurty U,  Waghmare UV,  “Smaller is Plastic: Polymorphic Structures and Mechanism of Deformation in Nanoscale hcp Metals”, Nano Letters,  15 ,  6,  3697-3702,  2015

222.   Viswanatha  Ranjani, Waghmare UV,  “Theme Issue on Electronic Structure of  Nanostructures and Correlated Nanomaterials: Theory and Experiment”, Pramana-Journal of Physics ,  84 ,  6,  945-946,  2015

221.  Sarkar Tanmay, Mridula Dixit B, Waghmare UV,  Kumart Parveen, “Mechanism of Charge Transfer in Olivine-Type LiFeSiO4 and LiFe0.5M0.5SiO4 (M = Mg or Al) Cathode Materials: First-Principles Analysis”, Journal Of Physical Chemistry C ,  119,  17,  9125-9133,  2015

220.  Bhattacharjee S,  Gupta K,  Jung N, Yoo SJ, Waghmare UV,  Lee SC, “Site preference of NH3-adsorption on Co, Pt and CoPt surfaces: the role of charge transfer, magnetism and strain”, Physical Chemistry Chemical Physics,  17 ,  14,  9335-9340 ,  2015.

219.  Sadasivam S, Waghmare UV, Fisher TS, “Electron-phonon coupling and thermal conductance at a metal-semiconductor interface: First-principles analysis”, Journal of Applied Physics, 117, 13, 134502, 2015

218.  Bhat Soumya S, Waghmare UV,  Ramamurty U,  “Effect of oxygen vacancies on the elastic properties of zinc oxide: A first-principles investigation”, Computational Materials Science,
99,  133-137, 2015

217.  Kandagal VS, Mridula Dixit B, Waghmare, UV, “Theoretical prediction of a highly conducting solid electrolyte for sodium batteries: Na10GeP2S12”, Journal Of Materials Chemistry A,  3,  24,  12992-12999,  2015

216.  Shirodkar Sharmila N, Waghmare UV, Fisher TS, Grau-Crespo R, “Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation”,   Physical Chemistry Chemical Physics,  17, 20,  13547-13552, 2015

215.  Banik A, Shenoy U S, Anand S, Waghmare U V,  Biswas K, “Mg alloying in SnTe facilitates valence band convergence and optimizes thermoelectric properties”, Chemistry of Materials  27, 2, 581-587 (2015).

214.  Pan J, Waghmare U V, Kumar N, Ehi-Eromosele  C O, Rao C N R,  “Effect of Nitrogen and Fluorine Co-substitution on the Structure and Magnetic Properties of Cr2O3”, ChemPhysChem  (2015).

213.  Mettela G, Bhogra M, Waghmare UV, Kulkarni G U,  “Ambient stable tetragonal and orthorhombic phases in penta-twinned bipyramidal au microcrystals”,  Journal of the American Chemical Society 137, 8, 3024-3030  (2015).

212.  K Kumar, R Sankarasubramanian, UV Waghmare, “The effect of γ–γ′ interface on the tensile and shear strengths of nickel-based superalloys: A first-principles study”, Computational Materials Science 97, 26-31(2014).

211.  S Anand, UV Waghmare, “Anomalies and synergy in the caloric effects of magnetoelectrics”, Materials Research Express 1, 045503 (2014).

210. UV Waghmare, “First-Principles Theory, Coarse-Grained Models, and Simulations of Ferroelectrics”, Accounts of chemical research 47, 11,  3242–3249 (2014).

209. S N Shirodkar and U V Waghmare, “Emergence of ferroelectricity at a metal-semiconductor transition in 1T monolayer of MoS2”, Phys Rev. Lett. 112,15, 157601 (2014).

208. Dipika Sharma, Sumant Upadhyay, Vibha R Satsangi, Rohit Shrivastav, Umesh V Waghmare, Sahab Dass,  “Improved Photoelectrochemical Water Splitting Performance of Cu2O/SrTiO3 Heterojunction Photoelectrode”, The Journal of Physical Chemistry C 118, 25320-25329 (2014).

207. Meha Bhogra, U Ramamurty, UV Waghmare, “Temperature-dependent stability of stacking faults in Al, Cu and Ni: first-principles analysis”, Journal of Physics: Condensed Matter 26, 385402  (2014).

206. Uttam Gupta, BS Naidu, Urmimala Maitra, Anjali Singh, Sharmila N Shirodkar, Umesh V Waghmare, CNR Rao, “Characterization of few-layer 1T-MoSe2 and its superior performance in the visible-light induced hydrogen evolution reaction”, APL Materials 2,  092802  (2014).

205. Satya N Guin, Jaysree Pan, Arghya Bhowmik, Dirtha Sanyal, Umesh V Waghmare, Kanishka Biswas, “Temperature Dependent Reversible p–n–p Type Conduction Switching with Colossal Change in Thermopower of Semiconducting AgCuS”,  Journal of the American Chemical Society 136, 12712-12720 (2014).

204.  Koushik Pal, Umesh V Waghmare, “Strain induced Z2 topological insulating state of β-As2Te3”,  Applied Physics Letters 105,  062105 (2014).

203. CNR Rao, Urmimala Maitra, Umesh V Waghmare, “Extraordinary attributes of 2-dimensional MoS2 nanosheets”, Chemical Physics Letters 609, 172-183 (2014).

202. Divya Srivastava, Umesh V Waghmare, Subir K Sarkar, “Evidence of scaling in the high pressure phonon dispersion relations of some elemental solids”, The Journal of chemical physics 141, 044714  (2014).

201.  Suchitra, Jayashree Pan, Umesh V Waghmare, “High tunability of the work function of (001) surface of ReO3 with O-vacancies: First principles analysis”, Journal of Applied Physics 116, 034304  (2014).

200.  TR Devidas, NV Chandra Shekar, CS Sundar, P Chithaiah, YA Sorb, VS Bhadram, N Chandrabhas, K Pal, UV Waghmare, CNR Rao, “Pressure-induced structural changes and insulator-metal transition in layered bismuth triiodide, BiI3: a combined experimental and theoretical study”, Journal of Physics: Condensed Matter 26,  275502  (2014).

199.  DJ Late, SN Shirodkar, UV Waghmare, VP Dravid, CNR Rao, “Thermal Expansion, Anharmonicity and Temperature‐Dependent Raman Spectra of Single‐and Few‐Layer MoSe2 and WSe2”,  ChemPhysChem 15,  1592-1598 (2014).

198.  SS Bhat, UV Waghmare, U Ramamurty, “First-principles study of structure, vibrational and elastic properties of stoichiometric and calcium-deficient hydroxyapatite”, Crystal Growth & Design, 14, 3131–3141 (2014).

197. K Moses, SN Shirodkar, UV Waghmare, CNR Rao, “Composition-dependent photoluminescence and electronic structure of 2-dimensional borocarbonitrides, BCXN (X= 1, 5)”, Materials Research Express 1, 025603 (2014).

196. Vinay I Hegde, Sharmila N Shirodkar, Nacir Tit, Umesh V Waghmare, Zain H Yamani, “First principles analysis of graphene and its ability to maintain long-ranged interaction with H2S”,  Surface Science 621, 168-174  (2014).

195.  Indrani Chakraborty, Sharmila N Shirodkar, Smita Gohil, Umesh V Waghmare, Pushan Ayyub, “The nature of the structural phase transition from the hexagonal (4H) phase to the cubic (3C) phase of silver”, Journal of Physics: Condensed Matter 26,  115405 (2014).

194. Arun Kumar Varanasi, Arghya Bhowmik, Tanmay Sarkar, Umesh V Waghmare, Mridula Dixit Bharadwaj, “Tuning electrochemical potential of LiCoO2 with cation substitution: First-principles predictions and electronic origin”, Ionics 20, 315-321  (2014).

193. A Srirangarajan, A Datta, AN Gandi, U Ramamurty, UV Waghmare, “Universal binding energy relation for cleaved and structurally relaxed surfaces”, Journal of Physics: Condensed Matter, 26,  5, 055006  (2014).

192. Anjali  Singh, Umesh V Waghmare, “Structural instabilities and wrinkles at the grain boundaries in 2-D h-BN: a first-principles analysis”, Physical Chemistry Chemical Physics 16, 39, 21664-21672  (2014).

191.  Summayya Kouser, Umesh V Waghmare, Nacir Tit, “Adsorption and splitting of H2S on 2D-ZnO1−xNy: first-principles analysis”, Physical Chemistry Chemical Physics 16, 22, 10719-10726 (2014).

190.  Sumant Upadhyay, Dipika Sharma, Nirupama Singh, Vibha R Satsangi, Rohit Shrivastav, Umesh V Waghmare, Sahab Dass, “Experimental and first-principles theoretical studies on Ag-doped cuprous oxide as photocathode in photoelectrochemical splitting of water”,  Journal of Materials Science 49, 868-876 (2014).

189. Chakraborty, Indrani; Shirodkar, Sharmila N.; Gohil, Smita, U V Waghmare and P Ayyub, “A stable, quasi-2D modification of silver: optical, electronic, vibrational and mechanical properties, and first principles calculations”, Journal of Physics Condensed Matter  26, 025402 (2014).

188. A K Mishra, M R Marvel, K R Poeppelmeier and UV Waghmare, “Competing Cation-Anion Interactions and Noncentrosymmetry in Metal Oxide-Fluorides: A First-Principles Theoretical Study”, Crystal Growth & Design 14, 131 (2014).

187. J Mittra, UV Waghmare, A Arya, G K Dey, “Contribution of stacking fault in lowering the theoretical density of nickel “, Comp. Mat. Science 81, 249 (2014).

186. Anirban Pal, Sharmila N. Shirodkar, Smita Gohil, Shankar Ghosh, Umesh V. Waghmare & Pushan Ayyub, “Multiferroic Behavior in Elemental Selenium below 40 K: Effect of Electronic Topology”, Sci. Reports 3, 2051 (2013).

185. DJ Late, YK Huang, B Liu, J Acharya, SN Shirodkar, JJ Luo, AM Yan, D Charles, UV Waghmare, VP Dravid and CNR Rao, “Sensing Behavior of Atomically Thin-Layered MoS2 Transistor sensing Behavior of Atomically Thin-Layered MoS2 Transistors”, ACS Nano 7, 4879 (2013).

184. Anil Kumar, K M Rabe and Umesh V Waghmare (2013) "Domain formation and dielectric response in PbTiO3:   A first-principles free energy landscape analysis", Physical Review B, 87, 2, 024107 (Chosen as Editor’s Suggestion).

183. Summayya Kouser, Takeshi Nishimatsu, and Umesh V. Waghmare, “Ferroelectric domains and diffuse transitions in ultrathin films of PbTiO3: Effects of strain and electrodes”, Phys. Rev. B 88, 064102 (2013).

182. A Bhowmik, T Sarkar, AK Varanasi, UV Waghmare, MD Bharadwaj, “Origins of electrochemical performance of olivine phosphate as cathodes in Li-ion batteries: Charge transfer, spin-state, and structural distortion”, Journal of Renewable and Sustainable Energy 5 (5), 053130 (2013).

181. Manish K. Niranjan, T. Karthik, Saket Asthana, Jaysree Pan, and Umesh V. Waghmare, “Theoretical and experimental investigation of Raman modes, ferroelectric and dielectric properties of relaxor Na0.5Bi0.5TiO3”, J of Appl. Physics 113, 194106 (2013).

180. Bera A, Pal K, Muthu D.V.S., Sen S, Guptasarma P, Umesh V Waghmare  and Sood A K (2013), "Sharp Raman anomalies and broken adiabaticity at a pressure induced transition from band to topological insulator in Sb2Se3", Phys. Rev. Lett 110, 107401.

179. SS Bhat, UV Waghmare, U Ramamurty, “Pressure induced structural phase transformation in TiN: A first-principles study”, Journal of Applied Physics 113, 133507-133507-7 (2013).

178. BD Mukri, UV Waghmare, MS Hegde, “Platinum Ion-Doped TiO2: High Catalytic Activity of Pt2+ with Oxide Ion Vacancy Compared to Pt4+ without Oxide Ion Vacancy in Ti4+ 1–x Pt4+ x O2”,  Chemistry of Materials 25 (19), 3822-3833 (2013).

177. AK Varanasi, A Bhowmik, T Sarkar, UV Waghmare, MD Bharadwaj, “Tuning electrochemical potential of LiCoO2 with cation substitution: First-principles predictions and electronic origin”, Ionics, 1-7 (2013).

176. R Saha, S Revoju, VI Hegde, UV Waghmare, A Sundaresan, CNR Rao, “Remarkable Properties of ZnO Heavily Substituted with Nitrogen and Fluorine, ZnO1‐x (N, F) x” ChemPhysChem 14 (12), 2672-2677 (2013).

175. N Kumar, J Pan, N Aysha, UV Waghmare, A Sundaresan, CNR Rao, “Effect of co-substitution of nitrogen and fluorine in BaTiO3 on ferroelectricity and other properties”, Journal of Physics: Condensed Matter 25 (34), 345901 (2013).

174. V Jain, B Rai, UV Waghmare, T Venugopal and Pradip, “Processing of Alumina-Rich Iron Ore Slimes: Is the Selective Dispersion-Flocculation-Flotation the Solution We Are Looking for the Challenging Problem Facing the Indian Iron and Steel Industry?”, Tran of Ind. Inst. of Metals 66, 447 (2013).

173. K Vasu, HSSR Matte, SN Shirodkar, V Jayaram, KPJ Reddy, UV Waghmare and CNR Rao, “Effect of high-temperature shock-wave compression on few-layer MoS2, WS2 and MoSe2”, Chem Phys Lett 582, 105 (2013)

172. VI Hegde, JC Tan, UV Waghmare, AK Cheetham, “Stacking Faults and Mechanical Behavior beyond the Elastic Limit of an Imidazole-Based Metal Organic Framework: ZIF-8”, Journal of Physical Chemistry Letters 4 (20), 3377-3381 (2013).

171. Dey, Sunita; Matte, H. S. S. Ramakrishna; Shirodkar, Sharmila N.; UV Waghmare and CNR Rao, “Charge-Transfer Interaction between Few-Layer MoS2 and Tetrathiafulvalene”, Chemistry-An Asian Journal 8, 1780 (2013).

170. Bhat, Soumya S.; Waghmare, Umesh V.; Ramamurty, U. (2013) “Pressure induced structural phase transformation in TiN: A first-principles study”, J. Appl. Phys. 113, 133507.

169. Kumar N, Moses K, Pramoda K, Shirodkar S N, Mishra A K, Waghmare U V, A Sundaresan, Rao CNR (2013), “Borocarbonitrides, BxCyNz”, J Mat. Chem. A 1, 5806.

168.  Maliyekkal SM, Sreeprasad TS, Krishnan D, Kouser S, Mishra AK, Waghmare UV,
 Pradeep T,  "Graphene: A Reusable Substrate for Unprecedented Adsorption of Pesticides",  Small 9, 273 (2013).

167. Sharmila N. Shirodkar and Umesh V Waghmare (2012)  "Electronic and vibrational signatures of Stone-Wales defects   in graphene: First-principles analysis",  Physics Review B 86, 165401.

166. Nishimatsu T, Aoyagi K, Kiguchi T, Konno T J, Kawazoe Y, Funakubo H,  Anil Kumar and Umesh V Waghmare, (2012) “Molecular Dynamics Simulation of 90 degrees Ferroelectric Domains in PbTiO3”, Journal of the Physical Society of Japan, 81, 12, 124702

165. Mukri B D, Gargi Dutta and Umesh V Waghmare, Hegde M S  (2012 ) “Activation of Lattice Oxygen of TiO2 by Pd2+ Ion: Correlation of Low-Temperature CO and Hydrocarbon Oxidation with Structure of Ti1-xPdxO2-x (x=0.01-0.03)” , Chemistry of Materials, 24, 23 4491-4502.

164. Manish Niranjan and Umesh V Waghmare (2012)  "Relation between the work function and Young’s modulus of RhSi and   estimate of Schottky-barrier height at RhSi/Si interface: An ab-initio study",  Journal of Applied Physics 112, 9, 093702.

163.  Praveen Kumar, Mohit Tuteja, Manoj Kesaria, U V Waghmare and S M Shivaprasad (2012)  "Superstructure of self-aligned hexagonal GaN nanorods formed on nitride  Si(111) surface",  Applied Physics Letters 101, 131605.

162. Bivas Saha, T D Sands and Umesh V Waghmare (2012) "Thermoelectric properties of HfN/ScN metal/semiconductor  superlattices: a first-principles study",  Journal Physics: Condensed Matter 24, 415303.

161.  Rana Saha, Ajmala Shireen, Sharmila N. Shirodkar, Umesh V. Waghmare,  A. Sundaresan, C.N.R. Rao (2012)  "Multiferroic and magnetoelectric nature of GaFeO3, AlFeO3 and related oxides",  Solid State Communications 152, 1964-1968.

160.  Adjokatse, Sampson K, Mishra, Abhishek Kumar, Waghmare U V (2012) “Dielectric and piezoelectric responses of nylon-7: A first-principles study”, Polymer   53,   13,  2751-2757. 

159.  Kumar Pradeep, Bera Achintya,  Muthu D V S, Shirodkar Sharmila N, Saha Rana, Shireen A,   Sundaresan A, Waghmare U V, Sood A K, Rao CNR   (2012) “Coupled phonons, magnetic excitations, and ferroelectricity in AlFeO3: Raman and first-principles studies”,  Physical  Review B  85,    13,     134449.  

158.  Chakraborty B, Bera A , Muthu D V S,  Bhowmick  S,  Waghmare U V, Sood A K
( 2012) “Symmetry-dependent phonon renormalization in monolayer MoS2 transistor”,
Physical Review B   85,   16, 161403.   

157.  Choudhury D, Mandal P, Mathieu R, Hazarika A, Rajan S, Sundaresan A, Waghmare U V, Knut R, Karis O,  Nordblad P, Sarma D D (2012)  “Near-Room-Temperature Colossal Magnetodielectricity and Multiglass Properties in Partially Disordered La2NiMnO6”,  Physical Review Letters   108,    12,   127201.   

156. Sanyal, Suchismita, UmeshV Waghmare, Hanlon T and Hall E L (2011) “Ni/boride interfaces and environmental embrittlement in Ni-based superalloys: A first-principles study”, Materials Science and Engineering a Structural Materials Properties Microstructure and Processing,  530,   373-377

155.  Upadhyay Sumant, Shrivastava J,  Solanki A , Choudhary S , Sharma V,  Kumar P,  Singh N, Satsangi  V R, Shrivastav R Waghmare U V, Dass S  (2011) “Enhanced Photoelectrochemical Response of BaTiO3 with Fe Doping: Experiments and First-Principles Analysis”,  Journal of Physical Chemistry C   115,    49,    24373-24380.

154.   Datta A, Srirangarajan A, Waghmare U V, Ramamurty U, To A C   (2011)  “Surface effects on stacking fault and twin formation in fcc nanofilms: A first-principles study”, Computational Materials Science,  50,  12,  3342-3345.

153.  Kumar  Nitesh, Raidongia K , Mishra Abhishek K., Waghmare U V, Sundaresan A, Rao C. N. R.  (2011) “Synthetic approaches to borocarbonitrides, BCxN (x=1-2)”, Journal of Solid State Chemistry 184,   11,  2902-2908.

152.   Saha Rana, Shireen Ajmala, Shirodkar Sharmila, Waghmare U V, Singh Mukta Shashi, Sundaresan A,  Rao C N R (2011)  “Phase Transitions of AlFeO(3) and GaFeO(3) from the Chiral Orthorhombic (Pna2(1)) Structure to the Rhombohedral (R3c) Structure”,  Inorganic Chemistry  50, 19, 9527-9532.

151.   Choudhury D, Mukherjee S, Mandal P, Sundaresan A, Waghmare U V, Bhattacharjee S, Mathieu R, Lazor P,  Eriksson O, Sanyal B, Nordblad P, Sharma A, Bhat S V,     Karis O,  Sarma D D   (2011) “Tuning of dielectric properties and magnetism of SrTiO(3) by site-specific doping of Mn”,  Physical Review B   84,    12,  125124.

150. Saha Rana, Shireen Ajmala, Shirodkar Sharmila N, Waghmare U V, Sundaresan A,  Rao C N R     (2011)            “Effect of Cr and Mn ions on the structure and magnetic properties of GaFeO(3): Role of the substitution site”,  Journal of Solid State Chemistry 184, 9 ,   2353-2359.

149.   Chakraborty Indrani, Carvalho Daniel, Shirodkar Sharmila N, Lahiri Sandeep, Bhattacharyya Somnath,  Banerjee Rajarshi, Waghmare UV,  Ayyub Pushan   (2011) “Novel hexagonal poly types of silver: growth, characterization and first-principles calculations”,
Journal of Physics-Condensed Matter  23,  32 , 325401.

148.  Grau-Crespo Ricardo, de Leeuw Nora H,  Hamad Said, Waghmare U V  (2011) “Phase separation and surface segregation in ceria-zirconia solid solutions”,  Proceedings of the Royal Society a-Mathematical Physical and Engineering Sciences  467,  2131, 1925-1938.

147.    Dutta Gargi, Gupta Asha, Waghmare U V, Hegde M S   (2011)  “CO adsorption on ionic Pt, Pd and Cu sites in Ce1−xMxO2−δ (M = Pt2+, Pd2+, Cu2+)”,  Journal of Chemical Sciences 123,  4, 509-516.

146.   Kumar Pradeep, Bera Achintya, Muthu D V S, Kumar Anil, Waghmare U V, Harnagea L, Hess C, Wurmehl S, Singh S, Buechner B, Sood A K  (2011) “Raman evidence for the superconducting gap and spin-phonon coupling in the superconductor Ca(Fe0.95Co0.05)2As2”,  Journal of Physics-Condensed Matter  23, 25, 255403.

145.   Sanyal Suchismita, Waghmare U V,  Ruud James A   (2011)            “Adsorption of water on TiN (100), (110) and (111) surfaces: A first-principles study”,  Applied Surface Science  257, 15, 6462-6467.

144.  Saha B, Sands TD, Waghmare UV  (2011)  “First-principles analysis of ZrN/ScN metal/semiconductor superlattices for thermoelectric energy conversion”,  Journal of Applied Physics 109,8, 083717.

143.  Saha B, Sands TD, Waghmare UV   (2011) “Electronic structure, vibrational spectrum, and thermal properties of yttrium nitride: A first-principles study”,   Journal of Applied Physics 109, 7, 073720.

142.  Dileep K, Panchakarla LS, Balasubramanian K, Waghmare U V, Datta R  (2011)  “Electron energy loss spectroscopy of ZnO nanocrystals with different oxygen vacancy concentrations”,    Journal of Applied Physics 109, 6,  063523.

141.  Das H, Waghmare UV, Saha-Dasgupta T  (2011)   “Piezoelectrics by design: A route through short-period Perovskite superlattices           “,  Journal of Applied Physics  109,  6,  066107.

140.  Saha R, Shireen A, Bera AK, Shirodkar, Sharmila N, Sundarayya Y, Kalarikkal N, Yusuf SM, Waghmare U V, Sundaresan A, Rao C N R  (2011)  “Structure and magnetic properties of the Al1−xGaxFeO3  family of oxides: A combined experimental and theoretical study”, Journal of Solid State Chemistry 184, 3,  494-501.

139.   Pundlik SS, Kayanaraman K, Waghmare UV            (2011)  “First-Principles Investigation of the Atomic and Electronic Structure and Magnetic Moments in Gold Nanoclusters”,  Journal of  Physical  Chemistry C 115,  10,    3809-3820.

138.  Subrahmanyam KS, Kumar P, Maitra U, Govindaraj A, Hembram KPSS, Waghmare UV, Rao CNR   (2011)  “Chemical storage of hydrogen in few-layer grapheme”,  Proceedings of the National Academy of Sciences of the United States of America 108,    7,  2674-2677.

137.   Late DJ, Maitra U, Panchakarla LS, Waghmare UV, Rao CNR  (2011)  “Temperature effects on the Raman spectra of graphenes: dependence on the number of layers and doping”,
Journal of Physics-Condensed Matter  23, 5, 055303.

136. Kumar Nitesh,  Subrahmanyam K S, Chaturbedy P, Raidongia K,  Govindaraj A, Hembram K P S S, Mishra A K, Umesh V Waghmare and  Rao C N R  (2011) “Remarkable Uptake of CO2 and CH4 by Graphene-Like Borocarbonitrides, BxCyNz”, Chemsuschem, 4, 11,  1662-1670.

135.  Late Dattatray J, Ghosh A,  Chakraborty B, Sood A K,  Umesh V Waghmare, and Rao C N R  (2011) “Molecular charge-transfer interaction with single-layer graphene”, Journal of Experimental  Nanoscience,  6,   6,  641-651.

134.   Venu K, Kanuri S, Raidongia K,  Hembram KPSS, Waghmare UV, Datta R  (2010) “Band gap and chemically ordered domain structure of a graphene analogue BxCyNz”,  Solid State Communications 150,    45-46,    2262-2265.

133.   Dutta G, Saha SK, Waghmare UV  (2010)  “Effects of Zr and Ti doping on the dielectric response of CeO2: A comparative first-principles study”,   Solid State Communications  150,    41-42,   2020-2022.

132.  Choudhury D, Hazarika A, Venimadhav A,  Kakarla C, Delaney KT, Devi S, Mondal P, Nirmala R, Gopalakrishnan J, Spaldin NA, Waghmare UV, Sarma DD   (2010)  “Electric and magnetic polarizabilities of hexagonal Ln2CuTiO6 (Ln = Y, Dy, Ho, Er, and Yb)”, Physical  Review B  82,13, 134203.

131.  Pradhan GK, Kumar A, Deb SK, Waghmare UV, Narayana C (2010) “Elastic and structural instability of cubic Sn3N4 and C3N4 under pressure”,  Physical  Review B  82,    14, 144112.

130. Smith KC, Fisher TS, Waghmare UV,  Grau-Crespo R (2010) “Dopant-vacancy binding effects in Li-doped magnesium hydride”,   Physical  Review B  82,    13, 134109.

129.  Nishimatsu T, Iwamoto M, Kawazoe Y,  Waghmare UV   (2010)  “First-principles accurate total energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: Consequences for structural transition temperatures”,   Physical  Review B  82,  13, 134106.

128.  Gupta A, Waghmare UV, Hegde MS  (2010)  “Correlation of Oxygen Storage Capacity and Structural Distortion in Transition-Metal-, Noble-Metal-, and Rare-Earth-Ion-Substituted CeO2 from First Principles Calculation”,   Chemistry of Materials 22, 18,    5184-5198.

127.   Kumar S, Hembram KPSS, Waghmare UV  (2010)  “Intrinsic buckling strength of graphene: First-principles density functional theory calculations”,  Physical  Review B   82, 11, 115411.

126.  Kumar A, Kumar P, Waghmare UV, Sood AK          (2010)  “First-principles analysis of electron correlation, spin ordering and phonons in the normal state of FeSe1-x”, Journal of Physics-Condensed Matter    22,   38, 385701.

125.   Dzade NY, Obodo KO, Adjokatse SK,  Ashu AC, Amankwah E, Atiso CD, Bello AA, Igumbor E, Nzabarinda SB, Obodo JT, Ogbuu AO, Femi OE, Udeigwe JO, Waghmare UV (2010)     “Silicene and transition metal based materials: prediction of a two-dimensional piezomagnet”,   Journal of Physics-Condensed Matter  22,    37, 375502.

124.   Kumar A, Waghmare UV  (2010)   ‘First-principles free energies and Ginzburg-Landau theory of domains and ferroelectric phase transitions in BaTiO3”,           Physical  Review B  82,   5, 054117.

123.  Sanyal S, Waghmare UV, Subramanian PR, Gigliotti MFX   (2010)  “First-principles understanding of environmental embrittlement of the Ni/Ni3Al interface”,       Scripta  Materialia    63,    4,    391-394.

122.   Das H, Spaldin NA, Waghmare UV,  Saha-Dasgupta T  (2010)   “Chemical control of polar behavior in bicomponent short-period superlattices”,       Physical  Review B  81,    23, 235112.

121.  Kumar P, Kumar A, Saha S,  Muthu,  Prakash J, Waghmare UV, Ganguli AK, Sood AK (2010)      “Temperature-dependent Raman study of a CeFeAsO0.9F0.1 superconductor: crystal field excitations, phonons and their coupling”,  Journal of Physics-Condensed Matter 22,    25, 255402.

120.  Tripathi S, Kumar A, Waghmare UV, Pandey D   (2010)    “Effect of NaNbO3 substitution on the quantum paraelectric behavior of CaTiO3”,  Physical  Review B  81,    21, 212101.

119.  Gupta A, Kumar A, Hegde MS, Waghmare UV    (2010)   “Structure of Ce1−xSnxO2
and its relation to oxygen storage property from first-principles analysis”,   Journal of Chemical Physics 132,    19, 194702.

118.   Bhowmick S, Waghmare UV  (2010) “Anisotropy of the Stone-Wales defect and warping of graphene nanoribbons: A first-principles analysis”,   Physical  Review B   81,   15, 155416.

117.   Choudhury D, Venimadhav A, Kakarla C, Delaney KT, Devi PS, Mondal P, Nirmala R, Gopalakrishnan J, Spaldin NA, Waghmare UV, Sarma DD   (2010)    “Unusual dielectric response in B-site size-disordered hexagonal transition metal oxides”,  Applied Physics Letters   96,  16, 162903.

116.  Kumar P, Kumar A, Saha S, Muthu DVS, Prakash J, Patnaik S, Waghmare UV, Ganguli AK, Sood AK     (2010)   “Anomalous Raman scattering from phonons and electrons of superconducting FeSe0.82”,            Solid State Communications 150,  13-14,  557-560.

115.   Nag A, Raidongia K, Hembram KPSS, Datta R, Waghmare UV, Rao CNR   (2010) “Graphene Analogues of BN: Novel Synthesis and Properties”,   ACS Nano  4, 3,1539-1544.    

114.    Deepak J, Pradeep T, Waghmare UV  (2010) “Interaction of small gold clusters with carbon nanotube bundles: formation of gold atomic chains”,    Journal of Physics-Condensed Matter  22,  12, 125301.

113.   Raidongia K, Hembram KPSS, Waghmare UV,  Eswaramoorthy M., Rao CNR   (2010) “Synthesis, Structure, and Properties of Mesoporous B/C/N Microspheres”,   Zeitschrift Fur Anorganische Und Allgemeine  Chemie  636,  1,  30-35.

112.   Saha B, Acharya J, Sands TD, Waghmare UV (2010) “Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: A first-principles study”,   Journal of Applied  Physics  107, 3,  033715.  

111.   Bhattacharjee J, Waghmare UV   (2010)   “Wannier orbital overlap population (WOOP), Wannier orbital position population (WOPP) and the origin of anomalous dynamical charges”,   Physical  Chemistry Chemical  Physics  12, 7,  1564-1570.

110.  Tripathi MN, Waghmare UV, Ramesh TN,  Kamath PV  (2010)   “Polytypism and Stacking Disorders in Nickel Hydroxide: A First-Principles Study”,    Journal of the Electrochemical Society 157,  3,  280-A284.   

109.   Raidongia K, Nag A, Hembram KPSS, Waghmare UV, Datta R, Rao CNR  (2010)  “BCN: A Graphene Analogue with Remarkable Adsorptive Properties”,  Chemistry European Journal A  16, 149 – 157.

108.   L S Panchakarla, K S Subrahmanyam, S K Saha, Achutharao Govindaraj, H R Krishnamurthy, Waghmare U V, C N R Rao  (2009)    “Synthesis, Structure, and Properties of Boron- and Nitrogen-Doped Graphene”,            Advanced Materials  21, 4726. 

107.   Asha Gupta, M. S. Hegde, K. R. Priolkar, Waghmare U V, P. R. Sarode and S. Emura (2009)         “Structural Investigation of Activated Lattice Oxygen in Ce1−xSnxO2 and Ce1−xySnxPdyO2−δ by EXAFS and DFT calculation”, Chemistry of Materials 21, 5836 – 5847.

106.   Maji Tapas, M Sudip, Hembram K P, Waghmare U V   (2009)   “Immobilization of Alkali Metal ions in a 3D Lanthanide-Organic Framework: Selective Sorption and H2 Storage”,   Chemistry of Materials 21, 5406 – 5412.

105.  Asha Gupta, Anil Kumar, Waghmare U V and M. S. Hegde    (2009)    “Origin of activation of Lattice Oxygen and Synergistic Interaction in Bimetal-Ionic  Ce0.89Fe0.1Pd0.01O2−δ Catalyst”,         Chemistry of Materials 21, 4880 – 4891.

104.   Ricardo Grau-crespo, K Smith, T S Fisher, N de Leew, Waghmare U V (2009)  “Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics”, Physics Review B 80, 174117.

103.   S K Saha, C Reddy, H R Krishnamurthy, Waghmare U V (2009)    “Mechanisms of Molecular Doping of Graphene”, Physics Review B 80, 155414. 

102.   Jithesh K, Govind, Waghmare U V and S M Shivaprasad   (2009)   “In monolayer on Si (111) surface”,     Applied Surface Sciences 256, 348-352.

101.  Hena Das, Waghmare U V, T. Saha-Dasgupta, and D. D. Sarma  (2009)  “Theoretical evidence and chemical origin of the magnetism-dependent electrostructural coupling in La2NiMnO6”,   Physics Review B 79,  144403.

100. Paul Jaita, Nishimatsu Takeshi, Kawazoe Yoshiyuki, Waghmare UV (2009) “Polarization rotation, switching, and electric-field--temperature phase diagrams of ferroelectric BaTiO3: A molecular dynamics study”,  Physics Review B  80 ,  024107.

99.  Jun Hee Lee, Jaejun Yu, and Waghmare U V   (2009)    “Origin of reduced polarizations in short-period BaTiO3 /SrTiO3 ferroelectric superlattices”,   Journal of Applied Physics 105, 016104 – 016109.

98. Waghmare U V   (2009)  “Theoretical and Computational Studies of Nano-structures and Nanomaterials”,  The IISc Journal (invited article)  88, 1 – 19.

97.  R V K Mangalam, Nirat Ray, Waghmare U V, A Sundaresan, C N R Rao (2009)
“Multiferroic Properties of Nanocrystalline BaTiO3”, Solid State Communication 149, 1-5.

96. Tinku Baidya, Gargi Dutta, M. S. Hegde and Waghmare U V  (2009)  “Noble metal ionc catalysts: correlation of increase in CO oxidation activity with increasing effective charge on Pd ion in Pd ion substituted Ce1-xMxO2- (M = Ti, Zr and Hf)”,   Dalton Transactions 3, 455-564.

95.  Aditi Datta,  Waghmare U V,  U. Ramamurty   (2009)              “First-principles Study of  Stacking Faults and Twinning in Nano-Ni”,           Scripta Materialia 60, 124-127.

94.  B.P. Burton, Silvia Tinte, Eric Cockayne,  Waghmare U V    (2008)    “The effect of nearest neighbor[Pb-O] divancancy pairs on the Ferroelectric-relaxor transition in Nano-ordered Pb(Sc1/2Nb1/2)O3”,    Physical Review B 77, 144114.

93.   Jaita Paul, T. Nishimatsu, Y. Kawazoe and Waghmare U V    (2008)     “Polarization Switching in Epitaxial Films of BaTiO3: A Molecular Dynamics Study”, Applied Physics Letter  93, 242905.

92.   Sanyal S, Waghmare UV, Subramanian PR ,Gigliotti MF   (2008)    “Effect of dopants on grain boundary decohesion of Ni: A first-principles study”  Applied Physics Letters 93, 223113.

91. Kahaly Mousumi Upadhyay, Singh Satinder P, Waghmare U V (2008) “Carbon Nanotubes with an Extended Line Defect”, Small  4, 12, 2209-2213.

90. Saha SK, Waghmare UV, Krishnamurthy HR, Sood AK   (2008)   “Phonons in few-layer graphene and interplanar interaction: A first-principles study”, Physical Review B 78, 165421.

89.  Kahaly MU, Waghmare UV   (2008)  “Electronic Structure of Carbon Doped Boron Nitride Nanotubes: A First-Principles Study”,   Journal of NanoScience and Nanotechnology 8,  4041-4048.

88.  Dutta G, Waghmare UV   (2008)  “Ti-doped ThO2: a first-principles study of dielectric properties”,   Journal of Physics D-Applied Physics   41, 205414.

87. Nishimatsu T, Waghmare UV, Kawazoe Y, Vanderbilt D   (2008)  “Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian”,      Physical Review B 78, 104104. 

86. Kahaly MU, Waghmare UV  (2008)   “Effect of curvature on structures and vibrations of zigzag carbon nanotubes: A first-principles study”, Bulletin of  Materials  Science    31,   335-341. 

85.  Dutta G, Waghmare UV            (2008)  “Dielectric response in Ce-doped ThO2”, Physica B-Condensed Matter   403,   2197-2199. 

84.  Lee JH, Waghmare UV, Yu JJ  (2008)  “First-principles effective Hamiltonian for ferroelectric polarization in BaTiO3/SrTiO3 superlattices”, Journal of Applied Physics 103, 124106.

83. Datta A, Waghmare UV, Ramamurty U    (2008)   “Structure and stacking faults in layered Mg-Zn-Y alloys: A first-principles study”,            Acta Materialia 56, 2531-2539.

82.  Dutta G, Waghmare UV            (2008)     “Enhanced dielectric response in ZrO2 with Th substitution: A first-principles study”,    Solid State Communications 146, 495-497.

81.  Nabarro FRN, Luyckx SB, Waghmare UV   (2008)    “Slip in tungsten monocarbide II. A first-principles study”,   Materials Science and Engineering A 483, 9-12.

80. Nabarro FRN, Luyckx SB, Waghmare UV  (2008)  “Slip in tungsten monocarbide I. Some experimental observations”, Materials Science and Engineering A  483, 139-142.

79.  Das H, Waghmare UV, Saha-Dasgupta T, Sarma DD (2008)     “Electronic structure, phonons, and dielectric anomaly in ferromagnetic insulating double pervoskite La2NiMnO6”, Physical Review Letters 100, 186402.

78. Burton BP, Cockayne E, Tinte S, Waghmare UV   (2008)    “Effect of nearest neighbor Pb-O divacancy pairs on the ferroelectric-relaxor transition in Pb(Sc1/2Nb1/2)O-3”,
Physical Review B 77,  144114.

77.  Ray N, Waghmare UV  (2008)  “Coupling between magnetic ordering and structural instabilities in perovskite biferroics: A first-principles study”,   Physical Review B 77,  134112.

76.  Das A, Pisana S,  Geim AK, Chakraborty B, Piscanec S, Saha S K,  Waghmare U V, Novoselov K S,  Ferrari AC, Krishnamurthy HR, Sood AK   (2008)   “Monitoring dopants by Raman scattering in an electrochemically top-gated graphene transistor”, Nature Nanotechnology  3,  210-215.

75.  Thomas T, Pandey D, Waghmare UV  (2008)   “Soft modes at the stacking faults in SiC crystals: First-principles calculations”,    Physical Review B 77, 121203.

74.  Kahaly MU, Waghmare UV   (2008)  “Contrast in the electronic and magnetic properties of doped carbon and boron nitride nanotubes: A first-principles study”,  Journal of Physical Chemistry C  112,  3464-3472.

73.  Paul J, Nishimatsu T, Kawazoe Y, Waghmare UV   (2008)  “A first-principles study of phase transitions in ultrathin films of BaTiO3”,   Pramana-Journal of Physics 70,  263-270.

72.  Pushpa R, Waghmare U V, Narasimhan S  (2008) “Bond stiffening in small nanoclusters and its consequences for mechanical and thermal properties”,  Physical Review B 77,    045427.

71.  Kahaly MU, Ghosh P, Narasimhan S ,Waghmare UV  (2008)  “Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: A first-principles study”,    Journal of  Chemical Physics 128,  044718.

70.  Dutta G, Hembrarn KPSS, Rao GM, Waghmare UV   (2008)  “Enhanced dielectric response of ZrO2 upon Ti doping and introduction of O vacancies”,   Journal of Applied Physics 103,   016102.

69. Ghosh P, Bhattacharjee J, Waghmare UV  (2008)   “The origin of stability of helical structure of tellurium”,    Journal of Physical Chemistry C 112,  983-989.

68.  Singh DMDJ, Pradeep T, Bhattacharjee J, Waghmare UV   (2007)  “Closed-cage clusters in the gaseous and condensed phases derived from sonochemically synthesized MoS2 nanoflakes”,     Journal of the American Society for Mass Spectrometry 18 ,   2191-2197.

67.  Raidongia K, Jagadeesan D, Upadhyay-Kahaly M, Waghmare UV, Pati SK, Rao CNR,
Eswaramoorthy M   (2008)   “Synthesis, structure and properties of homogeneous BC4N nanotubes”,   Journal of Materials chemistry 18,  83-90.

66.  Dutta G, Waghmare UV, Baidya T, Hegde MS              (2007) “Hydrogen spillover on CeO2/Pt: Enhanced storage of active hydrogen”,   Chemistry of Materials 19,   6430-6436.

65.  Dasgupta T, Waghmare UV,  Umarji AM   (2007)    “Electronic signatures of ductility and brittleness”,    Physical Review  B  76,  174110.

64. Saha SK, Waghmare UV, Krishnamurthy HR, Sook AK   (2007)  “Probing zone-boundary optical phonons in doped grapheme”,    Physical Review B 76,  201404.

63.  Quek SY, Biener MM, Biener J, Bhattacharjee J, Friend C M, Waghmare U V, Kaxiras E   (2007)  “Structure of incommensurate gold sulfide monolayer on Au(111)”, Journal of Chemical Physics  127,  104704.

62. Paul J, Nishimatsu T, Kawazoe Y, Waghmare UV  (2007)  “Ferroelectric phase transitions in ultrathin films of BaTiO3”,   Physical Review Letters 99,    077601.

61. Hembram KPSS, Dutta G, Waghmare UV, Rao AGM   (2007)  “Electrical and structural properties of zirconia thin films prepared by reactive magnetron sputtering”,
Physica B- Condensed Matter 399, 21-26.

60. Sumithra S, Waghmare UV, Umarji AM   (2007)  “Anomalous dynamical charges, phonons, and the origin of negative thermal expansion in Y2W3O12”    Physical Review B 76 , 024307, l.

59.  Rodriguez EE, Poineau F, Llobet A, Sattelberger AP, Bhattacharjee J, Waghmare U V, Hartmann T, Cheetham AK      (2007)     “Structural studies of TcO2 by neutron powder diffraction and first-principles calculations”,            Journal of the American Chemical Society  129, 10244-10248.

58.  Bala T, Prasad BLV, Sastry M, Kahaly MU, Waghmare UV   (2007)  “Interaction of different metal ions with carboxylic acid group: A quantitative study”,  Journal of Physical Chemistry A  111, 6183-6190.

57.   Kahaly MU, Waghmare UV     (2007)     “Size dependence of thermal properties of armchair carbon nanotubes: A first-principles study”,   Applied Physics Letters 91,  023112.

56.  Ghosh P, Kahaly MU, Waghmare UV  (2007)  “Atomic and electronic structures, elastic properties, and optical conductivity of bulk Te and Te nanowires: A first-principles study”,     Physical Review B  75,  245437.

55. Gupta A, Cao HT, Parekh K, Rao KV, Raju AR, Waghmare UV  (2007) “Room temperature ferromagnetism in transition metal (V, Cr, Ti) doped In2O3”,      Journal of Applied Physics  101,   09N513.

54.  Kahaly MU, Waghmare UV      (2007)    “Vibrational properties of single-wall carbon nanotubes: A first-principles study”, Journal of Nanoscience and Nanotechnology  7,  1787-1792.

53.  Sahu JR, Serrao CR, Ray N, Waghmare UV, Rao  CNR   (2007)  “Rare earth chromites: a new family of multiferroics”,    Journal of Materials Chemistry 17, 42-44.

52.   Dutta G, Hembram KPSS, Rao GM , Waghmare UV  (2006)   “Effects of O vacancies and C doping on dielectric properties of ZrO2: A first-principles study”,  Applied Physics Letters  89,  202904.

51.  Serrao CR, Krupanidhi SB, Bhattacharjee J, Waghmare UV, Kundu AK,  Rao CNR (2006)   “InMnO3: A biferroic”,  Journal of Applied Physics 100,  076104.

50.  Tinte S, Burton BP, Cockayne E, Waghmare UV   (2006)   “Origin of the relaxor state in Pb(BxB'(')(1-x))O-3 perovskites”,   Physical Review Letters  97, 137601.

49.  Lee J, Kim L, Kim J, Waghmare UV     (2006)    “Dielectric properties of BaTiO3/SrTiO3 ferroelectric thin film artificial lattice”, Journal of Applied Physics  100,   051613.

48.  Quek SY, Biener MM, Biener J, Bhattacharjee J, Friend CM, Waghmare UV, Kaxiras E (2006)  “Rich coordination chemistry of au adatoms in gold sulfide monolayer on Au(111)”,  Journal of Physical Chemistry B 110,  15663-15665.

47.  Datta A, Ramamurty U, Ranganathan S, Waghmare  UV  (2006)   “Crystal structures of a Mg-Zn-Y alloy: A first-principles study”,  Computational Materials Science  37,    69-73.

46. Dutta G, Waghmare UV, Baidya T,  Hedge MS, Priolkar KR, Sarode PR   (2006) “Origin of enhanced reducibility/oxygen storage capacity of Ce1-xTixO2 compared to CeO2 or TiO2”,   Chemistry of  Materials  18,  3249-3256.

45. Dutta G, Waghmare UV, Baidya T,  Hedge MS, Priolkar KR, Sarode PR  (2006)   “Reducibility of Ce1-xZrxO2: origin of enhanced oxygen storage capacity”,  Catalysis Letters  108,   165-172.

44. Bhattacharjee J, Waghmare UV   (2006)   “Localized orbital description of electronic structures of extended periodic metals, insulators, and confined systems: Density functional theory calculations”,            Physical Review B   73,  121102.

43. Burton BP, Cockayne E, Tinte S, Waghmare UV   (2006)   “First-principles-based simulations of relaxor ferroelectrics”,    Phase Transitions  79 ,   91-121.

42. Kim L, Kim J, Waghmare UV, Jung DG, Lee J    (2005)   “Structural transition and dielectric response of an epitaxially strained BaTiO3/SrTiO3 superlattice: A first-principles study”,     Physical Review B 72,   214121.

41. Kundu AK, Krupanidhi SB, Waghmare UV, Rao CNR (2005)  “Biferroic YCrO3”, Physical Review B 72,  220101.

40. Kim L, Kim J, Waghmare UV,  Jung DG, Lee J   (2005)  “Lattice instabilities of BaTiO3/SrTiO3 artificial superlattice”,    Integrated Ferroelectrics  73,    3-10.

39.  Burton BP, Cockayne E, Waghmare UV    (2005)   ‘Correlations between nanoscale chemical and polar order in relaxor ferroelectrics and the lengthscale for polar nanoregions”,
Physical Review B   72,   064113.

38.  Singh DMDJ, Pradeep T, Bhattacharjee J, Waghmare UV   (2005)  “Novel cage clusters of MoS2 in the gas phase”,            Journal of Physical Chemistry A 109,  7339-7342.

37.   Bhat VV, Umarji AM, Shenoy VB, Waghmare UV   (2005)     “Diffuse ferroelectric phase transitions in Pb-substituted PbFe1/2Nb1/2O3”,   Physical Review B   72,   014104.

36. Kim L, Kim J, Jung D,  Lee J, Waghmare UV   (2005)   “Polarization of strained BaTiO3/SrTiO3 artificial superlattice: First-principles study”,   Applied Physics Letters  87,  052903.

35.  Prosandeev SA, Waghmare U V, Levin I, Maslar J   (2005)     “First-order Raman
spectra of AB ' B-1/2 '' O-1/2(3) double perovskites”,    Physical Review B  71,   214307.

34.  Sluiter MHF, Kawazoe Y, Sharma P, Inoue A, Raju AR, Rout C,  Waghmare UV  (2005)      “First principles based design and experimental evidence for a ZnO-based ferromagnet at room temperature”,        Physical Review Letters 94, 187204.

33.  Baettig P, Schelle CF, LeSar R, Waghmare UV, Spaldin NA    (2005)   “Theoretical prediction of new high-performance lead-free piezoelectrics”,  Chemistry of Materials  17, 1376-1380.

32.  Wang J, Scholl A, Zheng H,  Ogale SB, Viehland D, Schlom DG, Spaldin NA, Rabe KM, Wuttig M, Mohaddes L, Neaton J, Waghmare U V, Zhao T, Ramesh R   (2005)  “Response to comment on "Epitaxial BiFeO3 multiferroic thin film heterostructures”,  Science  307,    5713,   DOI: 10.1126/science.1103959.

31.  Neaton JB, Ederer C, Waghmare UV, Spaldin Na, Rabe KM  (2005)   “First-principles study of spontaneous polarization in multiferroic BiFeO3”, Physical Review B 71,  014113.

30.  Bhattacharjee J, Waghmare UV   (2005)   “Geometric phases and Wannier functions of Bloch electrons in one dimension”,     Physical Review B  71,  045106.

29.  Gopal P, Spaldin NA,  Waghmare UV  (2004)    “First-principles study of wurtzite-structure MnO”,   Physical Review B  70,   205104.

28. Pushpa R, Narasimhan S, Waghmare U V  (2004) “Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As”,   Journal of Chemical Physics  121,   5211-5220.

27. Waghmare U V, Sluiter MHF, Kimura T, Goto T, Kawazoe Y  (2004)  “A lead-free high-T-C ferroelectric BaTi2O5: A first-principles study”,  Applied Physics Letters 84, 4917-4919.

26.  Ashwin SS, Waghmare UV, Sastry S    (2004)  “Metal-to-semimetal transition in
supercooled liquid silicon”,    Physical Review Letters   92, 175701.

25.  Prosandeev SA, Waghmare UV, Raevski IP, Jastrabik L  (2003)  “The order parameter in relaxors”,   Integrated Ferroelectrics  58,  1359-1370.

24.  Waghmare UV   (2003)  “Ab initio study of ferromagnetic La0.5Ba0.5CoO3”, Proceedings of the Indian Academy of Sciences-Chemical Sciences 115, 439-446.

23. Waghmare UV, Cockayne EJ, Burton BP  (2003)  “Ferroelectric phase transitions in nano-scale chemically ordered PbSc0.5Nb0.5O3 using a first-principles model Hamiltonian”, Ferroelectrics  291, 187-196.

22. Waghmare UV, Spaldin NA, Kandpal HC, Seshadri R   (2003)   “First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb”, Physical Review B   67,   12, 125111.

21. Wang J, Neaton JB, Zheng H,  Nagarajan V, Ogale SB, Liu B, Viehland D, Vaithyanathan V, Schlom DG, Waghmare UV, Spaldin NA, Rabe KM, Wuttig M, Ramesh R   (2003)   “Epitaxial BiFeO3 multiferroic thin film heterostructures”,  Science   299,  5613,  1719-1722.

20.  Tadmor EB, Waghmare UV, Smith GS, Kaxiras E   (2002)     “Polarization switching in PbTiO3: an ab initio finite element simulation”, Acta Materialia 50,  2989-3002.

19. Singh TB, Waghmare UV, Narayan KS   (2002)  “Photocurrent studies of an active polymer layer in a resonant microcavity”,  Applied Physics Letters  80,  1213-1215.

18.  Waghmare UV, Kim H, Park IJ, Modine N, Maragakshi P, Kaxiras E (2001) “HARES: an efficient method for first-principles electronic structure calculations of complex systems”,  Computer Physics  Communications  137,    341-360.

17.  Hill NA, Waghmare UV (2000)   “First-principles study of strain-electronic interplay in ZnO: Stress and temperature dependence of the piezoelectric constants”,   Physical Review B 62,  8802-8810.

16. Waghmare UV, Kaxiras E, Duesbery MS  (2000)  “Modeling brittle and ductile behavior of solids from first-principles calculations”,  Physica  Status Solidi B-Basic Research  217,  1,  545-564.

15.  Ghosez P, Cockayne E, Waghmare UV, Rabe KM  (1999)      “Lattice dynamics of BaTiO3, PbTiO3, and PbZrO3: A comparative first-principles study”,  Physical Review B   60,  2,    836-843.

14.  Krakauer H, Yu RC, Wang CZ,  Waghmare UV, Rabe KM    (1999)    “Dynamic local distortions in KNbO3”,  Journal of Physics-Condensed Matter  11,   18,  3779-3787.

13. Waghmare UV, Bulatov V, Kaxiras E, Duesbery MS  (1999)   “Microalloying for ductility in molybdenum disilicide”,  Materials Science and Engineering A-Structural Materials Properties Microstructure and Processing 261,   1-2,   147-157.

12.  Waghmare UV, Bulatov V, Kaxiras E, Duesbery MS   (1999)  “< 331 > slip on {013} planes in molybdenum disilicide”,       Philosophical Magazine A-Physics  of Condensed Matter Structure Defects and Mechanical Properties  79,  655-663.

11.  Chen M, Waghmare UV, Friend CM, Kaxiras E   (1998)  “A density functional study of clean and hydrogen-covered alpha-MoO3(010): Electronic structure and surface relaxation”,   Journal of Chemical Physics   109,    6854-6860.

10. Radtke RJ, Waghmare UV, Ehrenreich H, Grein CH  (1998)   “Theoretical performance of wurtzite and zincblende InGaN/GaN quantum well lasers”,   Applied Physics letters 73,     2087-2089.

9.  Waghmare UV, Kaxiras E, Bulatov VV, Duesbery MS  (1998)   “Effects of alloying on the ductility of MoSi2 single crystals from first-principles calculations”,  Modelling and Simulation in Materials Science and Engineering  6,  493-506.

8.  Van de Walle A, Ceder G, Waghmare UV   (1998 )       “First-principles computation of the vibrational entropy of ordered and disordered Ni3Al”,     Physical Review Letters 80,    4911-4914.

7. Rabe KM, Waghmare UV  (1997)   “Strain coupling in perovskite structural transitions: A first principles approach”,   Ferroelectrics 194, 1-4, 119-134.

6. Waghmare UV, Rabe KM  (1997)  “Lattice instabilities, anharmonicity and phase transitions in PbZrO3 from first principles”,      Ferroelectrics 194,    1-4,   135-147.

5.  Waghmare UV, Rabe KM  (1997)  “Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO3”,          Physical Review B,   55,   6161-6173.

4. Rabe KM, Waghmare UV  (1996)  “Strain coupling in the PbTiO3 ferroelectric transition”, Philosophical Transactions of the Royal Society of London Series A- Mathematical Physical and Engineering Sciences  354,    2897-2914.

3. Rabe KM, Waghmare UV (1996) “Ferroelectric phase transitions from first principles”, Journal of Physics and Chemistry of Solids   57,   1397-1403.

2. Rabe KM, Waghmare UV (1995) “Localized Basis for effective Lattice Hamiltonians- Lattice Wannier functions”,      Physical Review B 52, 13236-13246.

1. Rabe KM, Waghmare UV (1992) “First Principles Model Hamiltonians for Ferroelectric Phase-Transitions”, Ferroelectrics  136,   147-156.


Books /Chapters in Books

1. U. V. Waghmare and K. M. Rabe, (2005) “Dielectric Properties of Simple and Complex Oxides from First-principles”, p 215-247, Materials Fundamentals of Gate Dielectrics, ed. by A. A. Demkov and A. Navrotsky, Springer.

2. U.V. Waghmare (2010) “Theory of Ferroelectricity and Size Effects in Thin Films”, p. 205-233, Thin Film Metal-Oxides: Fundamentals and Applications in Electronics and Energy, ed. By Shriram Ramanathan, Springer .

3. KPSS Hembram and U V Waghmare, (2011) “Vibrations and Buckling of Uni-axially Strained Graphene and BN-monolayer”, in Graphene and its Fascinating Attributes ed. SK Pati, Inoki and CNR Rao, World Scientific.

4. Ricardo Grau-Crespo and U V Waghmare, (2011) “Simulation of Crystals with Chemical Disorder at Lattice Sites” in Molecular Modeling for the Design of Novel Materials, ed. Beena Rai, Taylor and Francis.

5. Sharmila N Shirodkar and U V Waghmare (2013) “Topological Defects in Graphene and Related 2-D Materials”, Graphene, edited by C N R Rao and A K Sood, Wiley-VCH.

6. Umesh V Waghmare, (2013) “Multiferroics with Magnetoelectric Coupling”, in Functional Metal Oxides: New Science and Novel Applications, edited by Satish Ogale, Wiley-VCH.


Conference Proceedings

1.  Sreepad H R, Ravi H R ,  Ahmed K, Waghmare U V  (2012) “Radiation Induced Changes In Electronic And Dielectric Properties Of Polyoxymethylene”,  Solid  State Physics PTS 1 and 2   AIP Conference Proceedings,   1447,   793-794.

2.  Sreepad H R, Ravi H R,  Hembram K P S S,  Waghmare U V (2012) ”First-principles Study Of Structure And Properties Of The Cyclic Pentamer Of Formaldehyde”,  Solid  State Physics  PTS 1 AND 2  Book Series: AIP Conference,  1447, 795-796.   

3.  Sanyal Suchismita, Waghmare U V,  Hanlon T,  Hall Ernest L  (2011)  “Ni/boride interfaces and environmental embrittlement in Ni-based superalloys: A first-principles study”,  Materials Science and Engineering A-Structural Materials Properties Microstructure and Processing   530,    373-377.   

4.  Waghmare UV     (2005)    “Bonding, structure and response of ferroelectric oxides”, 
Conference: 230th National Meeting of the American-Chemical-Society Location: Washington, DC,  Abstracts of papers of the American Chemical Society   230, U2783-U2784,   Meeting Abstract: 28-Phys.

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5.  Prosandeev SA, Raevski IP, Waghmare UV   (2003)     “Diffusive phase transitions in ferroelectrics and antiferroelectrics”,       AIP Conference Proceedings  677,  41-47.

6. Waghmare UV, Rabe KM, Krakauer H, Yu RC, Wang CZ        (1998)    “Effective Hamiltonian for the ferroelectric phase transitions in KNbO3”,   AIP Conference Proceedings  436,  32-42.

7. Rabe KM; Waghmare UV  (1996)  “Lattice instabilities, anharmonicity and phase transitions in PbTiO3 and PbZrO3”, Conference: Symposium on Materials Theory, Simulations, and Parallel Algorithms BOSTON, MA Materials Theory, Simulations, and Parallel Algorithms  Materials Research Society Symposium Proceedings  408,  305-307.


Editing (guest) Special Issues

1.  Pradeep T, Waghmare U V   (2008) “New directions of research in molecules and materials”,   Journal of Chemical Sciences   120,   6, 505-505. 

2. Es-Souni M, Alpay SP, Sritharan T, Prellier W, Waghmare UV  (2007)  “Multiferroics – Introduction”,    Journal of Materials Research  22,  2051-2052.

3. Das GP, Kumar V, Ranganathan S, Waghmare UV  (2003)  Proceedings of the first conference of the "Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001 – Foreword,  Bulletin of  Materials Science   26,  1, 1-2.

4. AK Sood, L Brey, T Enoki, M Pimenta, U Waghmare (2013) “Graphene V: Recent Advances in Studies of Graphene and Graphene analogues”,  Solid State Communications 175, 1-2.