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Research Publications:

L. S. Panchakarla1, K. S. Subrahmanyam1, S. K. Saha2, A. Govindaraj1, H. R. Krishnamurthy2, U. V. Waghmare3*, and C. N. R. Rao, "Synthesis, Structure and Properties of Boron and Nitrogen Doped Graphene", Advanced Materials, accepted for publication (2009).
Hena Das, U V Waghmare, T Saha-Dasgupta, D D Sarma, "Theoretical evidence and chemical origin of the magnetism-dependent electrostructural coupling in La$_2$NiMnO$_6$ " Phys. Rev. B 79, 144403 (2009).
Jun Hee Lee, Jaejun Yu, and U. V. Waghmare, Origin of reduced polarizations in short-period BaTiO3 /SrTiO3 ferroelectric superlattices Journal of Applied Physics 105, 016104 (2009).
Umesh V. Waghmare (invited article),\\ ``Theoretical and Computational Studies of Nano-structures and Nanomaterials",\\ The IISc Journal, in press (2009).
R. V. K. Mangalam, Nirat Ray, Umesh V Waghmare, A Sundaresan, C N R Rao,\\ "Multiferroic Properties of Nanocrystalline BaTiO3",\\ Sol. State. Comm., 149, 1-5 (2009).
Aditi Datta, U.V. Waghmare, U. Ramamurty,\\ ``First-principles Study of Stacking Faults and Twinning in Nano-Ni",\\ Scripta Materialia, 60, 124-127 (2009).
Tinku Baidya, Gargi Dutta, M. S. Hegde and Umesh V. Waghmare,\\ "Noble metal ionic 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 Trans., 2009, DOI: 10.1039/b814742f
Suchismita Sanyal, U V Waghmare, P R Subramanian and M F X Gigliotti,\\ "Effect of dopants on grain boundary decohesion of Ni: a firstprinciples Study",\\ accepted for publication Applied Physics Letters 93, 223113 (2008).
B.P. BURTON, SILVIA TINTE, ERIC COCKAYNE, U.V. WAGHMARE, THE EFFECT OF NEAREST NEIGHBOR [Pb-O] DIVACANCY PAIRS ON THE FERROELECTRIC-RELAXOR TRANSITION IN NANO-ORDERED Pb(Sc1/2Nb1/2)O3, Integrated Ferroelectrics 101, 37 (2008).
Jaita Paul, T. Nishimatsu, Y. Kawazoe and U. V. Waghmare, "Polarization Switching in Epitaxial Films of BaTiO3: A Molecular Dynamics Study",\\ Applied Phys. Lett 93, 242905 (2008).
Saha,Srijan Kumar, Waghmare,U.V., Krishnamurthy,H.R., Sood A. K.,\\ ``Phonons in few-layer graphene and interplanar interaction: A first-principles study",\\ Phys. Rev. B 78, 165421 (2008).\\ [also co-published in VJNSNT].
Gargi Dutta and Umesh V Waghmare, \\ "Enhanced dielectric response in ZrO2 with Th substitution: A first principles study",\\ Sol. State. Comm. 146, 495 (2008).
Gargi Dutta and Umesh V Waghmare,\\ ``Ti-doped ThO2: a first-principles study of dielectric properties",\\ J. of Phys. D: Applied Physics 41, 205414 (2008).
Mousumi Upadhyay Kahaly and Umesh V Waghmare, "Electronic Structure of Carbon Doped Boron Nitride Nanotubes: A First-Principles Study", J. of Nanoscience and Nanotechnology 8, 4041 (2008).
Mousumi Upadhyay Kahaly and Umesh V Waghmare, "Effect of curvature on structures and vibrations of zigzag carbon nanotubes: A first-principles study" Bull. Mater. Sci. 31, 335 (2008).
Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe, David Vanderbilt, ``Fast molecular dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian", accepted for publication in Phys. Rev. B. 78, 104104 (2008) [chosen as Editor's suggestion] [also chosen for Physical Review Kaleidoscope].
Jun Hee Lee, U V Waghmare and J Yu, ``First-Principles Effective Hamiltonian for Ferroelectric Polarization in BaTiO$_3$/SrTiO$_3$ Superlattices", accepted for publication in J of Applied Physics (2008).
J Paul, T Nishimatsu, Y Kawazoe and U V Waghmare, ``A first-principles study of phase transitions in ultrathin films of BaTiO3" Pramana 70, 264 (2008).
Thomas,Tiju / Pandey,Dhananjai / Waghmare,Umesh V., ``Soft modes at the stacking faults in SiC crystals: First-principles calculations", Phys. Rev. B 77 (Rapid Comm), 121203 (2008).
Burton B.P., Cockayne,Eric, Tinte,Silvia and U. V. Waghmare, ``Effect of nearest neighbor Pb-O divacancy pairs on the ferroelectric-relaxor transition in PSN", Phys. Rev. B 77, 144114 (2008) [also chosen as an Editor's Suggestion].
Nirat Ray and U V Waghmare, ``Coupling between magnetic ordering and structural instabilities in perovskite biferroics: A first-principles study", Phys. Rev. B 77, 134112 (2008).
Mousumi Upadhyay-Kahaly, S. P. Singh and U. V. Waghmare, ``Carbon nanotubes with an extended line defect", Small, published online DOI 10.1002/smll.200701039
Das Hena, Waghmare Umesh V., Saha-Dasgupta,T., D. D. Sarma, ``Electronic structure, phonons, and dielectric anomaly in ferromagnetic insulating double pervoskite La2NiMnO6", Phys. Rev. Lett. 100, 186402, 2008.
Kalyan Raidongia, Dinesh Jagadeesan, Mousumi Upadhyay-Kahaly, U. V. Waghmare, Swapan. K. Pati, M. Eswaramoorthy, C. N. R. Rao, ``Synthesis, structure and properties of homogeneous BC4N nanotubes", J. Mater. Chem., 2008, (1),83-90.
F. R. N. Nabarro, S. Bartolucci Luyckx and U. V. Waghmare, "Slip in Tungsten Monocarbides: II A first-principles study" Material Science and Engineering A, 483, 9 (2008).
F. R. N. Nabarro, S. Bartolucci Luyckx and U. V. Waghmare, "Slip in Tungsten Monocarbides: I Some experimental observations " Material Science and Engineering A 483, 139 (2008).
A. Datta, U V Waghmare, U Ramamurty, Structure and Dtacking Faults in Layered Mg-Zn-Y Alloys: A First-principles Study", Acta Materialia 56, 2531-2539, 2008.
A. Das, S. Pisana, B. Chakraborty, S. Piscanec, S. K. Saha, U. V. Waghmare, K. S. Novoselov, H. R. Krishnamurthy, A. K. Geim, A. C. Ferrari and A. K. Sood, ``Monitoring dopants by Raman scattering in an electrochemically top-gated graphene transistor", Nature Nanotechnology, 3, 210 - 215 (2008).
G. Dutta and U. V. Waghmare "Enhanced dielectric response of ZrO2 upon Ti-doping and introduction of O-vacancies", accepted for publication in J. of Applied Physics (comm). (2008)
Prasenjit Ghosh, J. Bhattacharjee and Umesh V Waghmare, ``The Origin of Stability of Helical Structure of Tellurium", J. Phys. Chem. 112, 983 (2008).
Raghani Pushpa, Umesh Waghmare, and Shobhana Narasimhan, "Bond stiffening in small nanoclusters and its consequences for mechanical and thermal properties", Phys. Rev. B 77, 045427 (2008).
M. Upadhyay-Kahaly and U. V. Waghmare, "Contrast in the electronic and magnetic properties of doped carbon and boron-nitride nanotubes: A first-principles Study", Journal of Phys. Chem. C, published on web on 2/15/2008.
M. Upadhyay-Kahaly, Prasenjit Ghosh, Shobhana Narasimhan and U. V. Waghmare, "Size dependence of structural, electronic, elastic and optical properties of selenium nanowires: A first-principles study", Journal of Chemical Physics 128, 044718 (2008).
Gargi Dutta and Umesh V. Waghmare, "Dielectric response in Ce-doped ThO2", Physica B (2008), doi:10.1016/j.physb.2007.11.034.
D. M. David Jeba Singh, T. Pradeep, Joydeep Bhattacharjee, and Umesh V. Waghmare, Closed-Cage Clusters in the Gaseous and Condensed Phases Derived from Sonochemically Synthesized MoS2 Nanoflakes, J Am Soc Mass Spectrom 2007, 18, 2191.
Dutta, Gargi; Waghmare, Umesh; Baidya, Tinku; Hegde, M. S., "Hydrogen Spillover on CeO2/Pt: Enhanced Storage of Active Hydrogen", Chemistry of Materials 19, 6430 (2007).
Srijan K Saha, Umesh V Waghmare, H R Krishnamurty, A K Sood, "Probing zone-boundary optical phonons in doped graphene", Phys. Rev. B (Rapid Comm).76, 201404 (2007).
also published in the December 3, 2007 issue of Virtual Journal of Nanoscale Science & Technology.
T. Dasgupta, U.V. Waghmare, and A.M. Umarji "Electronic signatures of ductility and brittleness", Phys. Rev. B 76, 174110 (2007).
Mohammed Es-Souni, S. Pamir Alpay, Thirumany Sritharan, Wilfrid Prellier and Umesh V. Waghmare, "Multiferroics", A special issue in Journal of Materials Research, 1 August (2007).
Rodriguez, E. E.; Poineau, F.; Llobet, A.; Sattelberger, A. P.; Bhattacharjee, J.; Waghmare, U. V.; Hartmann, T.; Cheetham, A. K. "Structural Studies of TcO2 by Neutron Powder Diffraction and First-Principles Calculations", J. Am. Chem. Soc.; (Article); 2007; ASAP Article; DOI: 10.1021/ja0727363
Su Ying Quek, J. Biener, M. Biener, J. Bhattacharjee, C. M. Friend, U. V. Waghmare, E. Kaxiras, "Structure of incommensurate gold sulfide monolayer on Au(111)", J. Chem. Phys., 127, 104704 (2007).
Jaita Paul, T. Nishimatsu, Y. Kawazoe and U. V. Waghmare, "Ferroelectric Transitions in Ultra-thin films of BaTiO3", Phys. Rev. Lett. 99, 077601 (2007).
Mousumi Upadhyay-Kahali and U. V. Waghmare, "Size dependence of thermal properties of carbon nanotubes" Applied Physics Letters, 91, 023112 (2007).

Also published in Virtual Journal of Nano-scale Science and Technology, 14, July 23, 2007.
K. P. S. S. Hembram, G. Dutta, U. V. Waghmare and G. Mohan Rao, "Electrical and structural properties of zirconia thin films prepared by reactive magnetron sputtering", Physica B: Physics of Condensed Matter, Volume 399, p. 21-26 (2007).
Amita Gupta, Hongtao Cao, Kinnari Parekh, and K. V. Rao, A. R. Raju and Umesh V. Waghmare, "Room temperature ferromagnetism in transition metal (V, Cr, Ti) doped In2O3", J. Appl. Phys. 101, 09N513 (2007).
Prasenjit Ghosh, M. Upadhyay-Kahaly and U. V. Waghmare, "Atomic and electronic structures, elastic properties, and optical conductivity of bulk Te and Te nanowires: A first-principles study", Phys. Rev. B 75, 245437 (2007).
Tanushree Bala, B. L. V. Prasad and Murali Sastry, and Mousumi Upadhyay Kahaly and Umesh V. Waghmare, "Interaction of Different Metal Ions with Carboxylic Acid Group: A Quantitative Study", J. Phys. Chem. A, 111, 6183 - 6190 (2007).
Mousumi Upadhyay-Kahali and U. V. Waghmare, "Vibrational Properties of Single-Wall Carbon Nanotubes: A First-Principles Study" J. Nanosci. Nanotechnol. 7, 1787?1792 (2007).
Mousumi Upadhyay-Kahali and U. V. Waghmare, "Structure and Stability of Metal diacetates: Interaction between metal ions and carboxylic acid groups" Physics Teacher, Phys Teach Vol 48 (2006) 92-97.
Sumithra, U. V. Waghmare, A. M. Umarji, "Anomalous Dynamical Charges, Phonons and the Origin of Negative Thermal Expansion in Y{2}W{3}O{12}", Phys. Rev. B 76, 024307 (2007).
Sahu, C. Serrao, N. Ray, U. V. Waghmare and C. N. R. Rao, J. Mat. Chem. (comm). (2006).
Gargi Dutta, K. P. S. S. Hembram and G. Mohan Rao, and U. V. Waghmare, "Effects of O-vacancies and C-doping on dielectric properties of $ZrO_{2}$: A first principles study", App. Phys. Lett. 89, 202904 (2006).
Jaichan Lee, Leejun Kim, Juho Kim, Donggeun Jung and Umesh V. Waghmare, "Dielectric properties of BaTiO3 /SrTiO3 ferroelectric thin film artificial lattice" J. of Appl. Phys. 100, 051613 (2006).
S. Tinte, E. Cockayne, B. P. Burton and U. V. Waghmare, "The origin of relaxor state in PSN", Phys. Rev. Lett., 97, 137601 (2006).

Also published in Virtual Journal of Nano-scale Science and Technology, 14, Oct 9 Issue 15, (2006).
Su Ying Quek, J. Biener, M. Biener, J. Bhattacharjee, C. M. Friend, U. V. Waghmare, E. Kaxiras, "Au-S interaction", J. Phys. Chem. B.; (Letter); 2006; 110(32); 15663-15665.
C. Serrao, A. Kundu, J. Bhattacharjee, U. V. Waghmare, S. B. Krupanidhi and C. N. R. Rao, "InMnO3: A biferroic", J. Appl. Phys. 100, 076104 (2006).
A. Datta, U. Ramamurthy, S. Ranganathan and U. V. Waghmare, ``Crystal structures of Mg-Zn-Y alloys: a first-principles study'', Computational Materials Science, 37, 69-73 (2006).
G. Dutta, U. V. Waghmare. T. Vaidya, M.S.Hegde, K. R. Priolkar and P. R. Sarode, Chemistry of Materials, 18, 3249 -3256, (2006)
G. Dutta, U. V. Waghmare. T. Vaidya, M.S.Hegde, K. R. Priolkar and P. R. Sarode, Catalysis Letters, 108, 165 (2006).
J. Bhattacharjee and U. V. Waghmare, "Localized Orbital Description of Electronic Structure", Phys. Rev. B 73, R121102 (2006).

B. P. Burton, S. Tinte, E. J. Cockayne and U. V. Waghmare, ``First-principles based simulations of relaxor ferroelectrics", Phase Transitions, 79, 91-121 (2006).
C. Serrao, A. Kundu, S. B. Krupanidhi, U. V. Waghmare and C. N. R. Rao, ``Biferroic YCrO3", Phys. Rev. B 72, 220101 R (2005).
L. L. Kim, J. Kim, U. V. Waghmare, D. Jung, J. C. Lee, ``Structural Transitions in Epitaxially Strained BaTiO$_3$/SrTiO$_3$ artificial superlattice: A first-principles study", Phys. Rev. B 72, 214121 (2005).
D. M. David. Jeba Singh, T. Pradeep, J. Bhattacharjee and U. V. Waghmare, ``Novel cage clusters of MoS$_2$ in the gas phase'', J. Phys. Chem. A Letters, 109, 7339 (2005); cover page.
L. Kim, J. Kim, D. Jung, J. C. Lee and U. V. Waghmare, ``Polarization of strained BaTiO$_3$/SrTiO$_3$ artificial superlattice: A first-principles study'', Appl. Phys. Lett., August 1, (2005).
B. P. Burton, E. J. Cockayne and U. V. Waghmare, ``Correlations between nano-scale chemical- and polar-order in relaxor ferroelectrics and the length scale for polar nano-regions'', Phys. Rev. B., 72, 064113 (2005).
V.~V.~Bhat, A.~M.~Umarji, V.~B.~Shenoy and U. V. Waghmare, ``Diffuse Ferroelectric Phase Transitions in Pb-substituted PbFe$_{0.5}$Nb$_{0.5}$O$_3$'', Phys. Rev. B. 72, 014104 (2005).
J. Wang, J. Neaton, H. Zheng, V. Nagarajan, S. B. Ogale, B. Liu, D. Viehland, V. Vaithyanathan, D. G. Schlom, U. V. Waghmare, N. Spaldin, K. M. Rabe, M. Wuttig and R. Ramesh, ``Epitaxial BiFeO$_3$ Multiferroic Thin Film Heterostructures," Science 307, 1203b (2005).
S. A. Prosandeev, U. Waghmare, I. Levin, and J. Maslar, ``First-order Raman spectra of double perovskite AB$'_{1/2}$B$''_{1/2}$O$_3$'', Phys. Rev. B. 71, 214307 (2005).
J. Bhattacharjee and U V Waghmare, ``Geometric Phases and Wannier Functions in 1-dimension'', Phys. Rev. B 71, 045106 (2005).
J. Neaton, C Ederer, U V Waghmare, N A Spaldin and K M Rabe, ``First-principles Study of Spontaneous Polarization of Multiferroic BiFeO3'', Phys Rev B 71, 014113 (2005).
M. H. F. Sluiter, Y. Kawazoe, P. Sharma, A. Inoue, A. R. Raju, C. Rout and U. V. Waghmare, ``First-principles based design and experimental evidence for a ZnO-based Ferromagnet at Room Temperature'', Phys. Rev. Lett., 94, 187204 (2005).
J. Neaton, C Ederer, U V Waghmare, N A Spaldin and K M Rabe, "Spontaneous Polarization of BiFeO3", Phys Rev B 71, 014113 (2005).
L. Kim, J. Kim, U. Waghmare, J. Donggeun, J. Lee, "Lattice Instabilities of BaTiO3/SrTiO3 Artificial Superlattice", Integrated Ferroelectrics 73, 3-10 (2005).
Pio Baettig, C Schelle, R LeSar, U V Waghmare and N A Spaldin, "First-principles Predictions of Lead-free Ferroelectrics", Chemistry of Materials 17, 1376 (2005).
Priya Gopal, Nicola Spaldin and U V Waghmare, First-principles study of wurtzite-structure MnO, Phys Rev B 70, 205104 (2004).
R. Pushpa, S. Narasimhan and U. V. Waghmare, ``Symmetry, Vibrational Instabilities and Origins of Structural Stability of Small Clusters of Al, Sn and As", J. Chem. Phys., 121, 5211, (2004).
B. P. Burton, E. J. Cockayne and U. V. Waghmare, ``Random Fields in Relaxor Ferroelectrics", TMS Letters, 1, 29 (2004).
U. V. Waghmare, M. H. F. Sluiter, T. Kimura, T. Goto, Y. Kawazoe, ``A lead-free high-T[sub C] ferroelectric BaTi[sub 2]O[sub 5]: A first-principles study" Appl. Phys. Lett, 84, 4917 (2004).
S. S. Ashwin, U. V. Waghmare and S. Sastry, ``Metal-nonmetal transition in supercooled liquid silicon,'' Phys. Rev. Lett. 92, 175701 (2004).
Umesh Waghmare, ``{ sl Ab initio} study of ferromagnetic La$_{0.5}$Ba$_{0.5}$CoO$_3$", Proc (Chem. Sci.) of the Ind. Acad. of Sciences, { bf 115}, 439 (2003).
Prosandeev SA, Waghmare U, Raevski IP, Jastrabik L, ``The order parameter in relaxors", Integrated Ferroelectrics { bf 58}, 1359 (2003).
S. A. Prosandeev, I. P. Raevski, U. V. Waghmare, ``Diffusive phase transitions in ferroelectrics and antiferroelectrics", AIP Conference Proceedings, { bf 677}, 41, (2003).
J. Wang, J. Neaton, H. Zheng, V. Nagarajan, S. B. Ogale, B. Liu, D. Viehland, V. Vaithyanathan, D. G. Schlom, U. V. Waghmare, N. Spaldin, K. M. Rabe, M. Wuttig and R. Ramesh, ``Epitaxial BiFeO$_3$ Multiferroic Thin Film Heterostructures," Science 299, 1719 (2003).
U. V. Waghmare, N. A. Hill, H. Kandpal and R. Seshadri, "First principles indicators of metallicity and cation off-centricity in the IV-VI rock-salt chalcogenides of divalent Ge, Sn and Pb", Phys. Rev. B, 67 (2003) 125111.
U. V. Waghmare, Eric J. Cockayne and Benjamin P. Burton, "Ferroelectric Phase Transitions in Nano-scale Chemically Ordered PbSc0.5Nb0.5O3 using a First-principles Model Hamiltonian", Ferroelectrics, 291, 187 (2003).

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Select Research Publications:

U. V. Waghmare and K. M. Rabe, ``{ it ab initio} Statistical Mechanics of Ferroelectric Phase Transition in PbTiO$_3$," Phys. Rev. B { bf 55}, 6161 (1997).
U. V. Waghmare and K. M. Rabe, ``Lattic Instabilities, anharmonicity and phase transitions in PbZrO$_3$," Ferroelectrics 194, 135 (1997).
A. van de Walle, G. Ceder and U. V. Waghmare, ``First-principles computation of the vibrational entropy of ordered and disordered Ni$_3$Al, Phys. Rev. Lett., 80, 4911 (1998).
M. Chen, U. V. Waghmare, C. M. Friend and E. Kaxiras, ``Importance of Lattice Relaxation in the Binding of Hydrogen to $ alpha -$MoO$_3$ (010): An { it ab initio} Study," J. of Chem. Phys. 109, 6854 (1998).
R. J. Radtke, U. V. Waghmare, H. Ehrenreich and C. H. Grein, ``Theoretical Performance of wurtzite and zincblende GaN quantum well lasers," Appl. Phys. Lett. 73, 2087 (1998).
U. V. Waghmare, E. Kaxiras, V. Bulatov and M. S. Duesbery, ``Slip on (013) Planes in MoSi$_2$," Phil Mag. A., 79, 655 (1999).
Ph. Ghosez, E. J. Cockayne, U. V. Waghmare and K. M. Rabe, ``Lattice Dynamics of BaTiO$_3$, PbTiO$_3$ and PbZrO$_3$: A Comparative First-Principles Study," Phys. Rev. B 60, 836 (1999).
N. A. Hill and U. V. Waghmare, ``First-principles study of strain/electronic interplay in ZnO; Stress and temperature dependence of the piezoelectric constants," Phys. Rev. B 62, 8802 (2000).
U. V. Waghmare, Hanchul Kim, N. A. Modine, Ickjin Park, P. Maragakis and E. Kaxiras, ``HARES: an efficient method for first-principles electronic structrue calculations of complex systems," Comp. Phys. Comm. 137, 341 (2001).
Th. B. Singh, U. V. Waghmare and K. S. Narayan, ``Photocurrent studies of an active polymer layer in a resonant cavity,'' Appl. Phys. Lett. 80, 1213 (2002).
E. B. Tadmor, U. V. Waghmare, G. S. Smith and E. Kaxiras, "Polarization Switching in PbTiO_3: An ab initio Finite Element Simulation", Acta Materialia, 50, 2989-3002 (2002).

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Books/Chapters:

U. V. Waghmare and K. M. Rabe,
"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 2005.
Mohammed Es-Souni, S. Pamir Alpay, Thirumany Sritharan, Wilfrid Prellier and Umesh V.
Waghmare,
"Multiferroics", A special issue of Journal of Materials Research, 1 August (2007).

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Publications
	Research Publications *Select Research Publications* Books and Chapters		*Research Publications:* L. S. Panchakarla1, K. S. Subrahmanyam1, S. K. Saha2, A. Govindaraj1, H. R. Krishnamurthy2, U. V. Waghmare3, and C. N. R. Rao, "Synthesis, Structure and Properties of Boron and Nitrogen Doped Graphene", Advanced Materials, accepted for publication (2009). Hena Das, U V Waghmare, T Saha-Dasgupta, D D Sarma, "Theoretical evidence and chemical origin of the magnetism-dependent electrostructural coupling in La$_2$NiMnO$_6$ " Phys. Rev. B 79, 144403 (2009). Jun Hee Lee, Jaejun Yu, and U. V. Waghmare, Origin of reduced polarizations in short-period BaTiO3 /SrTiO3 ferroelectric superlattices Journal of Applied Physics 105, 016104 (2009). Umesh V. Waghmare (invited article),\\ ``Theoretical and Computational Studies of Nano-structures and Nanomaterials",\\ The IISc Journal, in press (2009). R. V. K. Mangalam, Nirat Ray, Umesh V Waghmare, A Sundaresan, C N R Rao,\\ "Multiferroic Properties of Nanocrystalline BaTiO3",\\ Sol. State. Comm., 149, 1-5 (2009). Aditi Datta, U.V. Waghmare, U. Ramamurty,\\ ``First-principles Study of Stacking Faults and Twinning in Nano-Ni",\\ Scripta Materialia, 60, 124-127 (2009). Tinku Baidya, Gargi Dutta, M. S. Hegde and Umesh V. Waghmare,\\ "Noble metal ionic 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 Trans., 2009, DOI: 10.1039/b814742f Suchismita Sanyal, U V Waghmare, P R Subramanian and M F X Gigliotti,\\ "Effect of dopants on grain boundary decohesion of Ni: a firstprinciples Study",\\ accepted for publication Applied Physics Letters 93, 223113 (2008). B.P. BURTON, SILVIA TINTE, ERIC COCKAYNE, U.V. WAGHMARE, THE EFFECT OF NEAREST NEIGHBOR [Pb-O] DIVACANCY PAIRS ON THE FERROELECTRIC-RELAXOR TRANSITION IN NANO-ORDERED Pb(Sc1/2Nb1/2)O3, Integrated Ferroelectrics 101, 37 (2008). Jaita Paul, T. Nishimatsu, Y. Kawazoe and U. V. Waghmare, "Polarization Switching in Epitaxial Films of BaTiO3: A Molecular Dynamics Study",\\ Applied Phys. Lett 93, 242905 (2008). Saha,Srijan Kumar, Waghmare,U.V., Krishnamurthy,H.R., Sood A. K.,\\ ``Phonons in few-layer graphene and interplanar interaction: A first-principles study",\\ Phys. Rev. B 78, 165421 (2008).\\ [also co-published in VJNSNT]. Gargi Dutta and Umesh V Waghmare, \\ "Enhanced dielectric response in ZrO2 with Th substitution: A first principles study",\\ Sol. State. Comm. 146, 495 (2008). Gargi Dutta and Umesh V Waghmare,\\ ``Ti-doped ThO2: a first-principles study of dielectric properties",\\ J. of Phys. D: Applied Physics 41, 205414 (2008). Mousumi Upadhyay Kahaly and Umesh V Waghmare, "Electronic Structure of Carbon Doped Boron Nitride Nanotubes: A First-Principles Study", J. of Nanoscience and Nanotechnology 8, 4041 (2008). Mousumi Upadhyay Kahaly and Umesh V Waghmare, "Effect of curvature on structures and vibrations of zigzag carbon nanotubes: A first-principles study" Bull. Mater. Sci. 31, 335 (2008). Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe, David Vanderbilt, ``Fast molecular dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian", accepted for publication in Phys. Rev. B. 78, 104104 (2008) [chosen as Editor's suggestion] [also chosen for Physical Review Kaleidoscope]. Jun Hee Lee, U V Waghmare and J Yu, ``First-Principles Effective Hamiltonian for Ferroelectric Polarization in BaTiO$_3$/SrTiO$_3$ Superlattices", accepted for publication in J of Applied Physics (2008). J Paul, T Nishimatsu, Y Kawazoe and U V Waghmare, ``A first-principles study of phase transitions in ultrathin films of BaTiO3" Pramana 70, 264 (2008). Thomas,Tiju / Pandey,Dhananjai / Waghmare,Umesh V., ``Soft modes at the stacking faults in SiC crystals: First-principles calculations", Phys. Rev. B 77 (Rapid Comm), 121203 (2008). Burton B.P., Cockayne,Eric, Tinte,Silvia and U. V. Waghmare, ``Effect of nearest neighbor Pb-O divacancy pairs on the ferroelectric-relaxor transition in PSN", Phys. Rev. B 77, 144114 (2008) [also chosen as an Editor's Suggestion]. Nirat Ray and U V Waghmare, ``Coupling between magnetic ordering and structural instabilities in perovskite biferroics: A first-principles study", Phys. Rev. B 77, 134112 (2008). Mousumi Upadhyay-Kahaly, S. P. Singh and U. V. Waghmare, ``Carbon nanotubes with an extended line defect", Small, published online DOI 10.1002/smll.200701039 Das Hena, Waghmare Umesh V., Saha-Dasgupta,T., D. D. Sarma, ``Electronic structure, phonons, and dielectric anomaly in ferromagnetic insulating double pervoskite La2NiMnO6", Phys. Rev. Lett. 100, 186402, 2008. Kalyan Raidongia, Dinesh Jagadeesan, Mousumi Upadhyay-Kahaly, U. V. Waghmare, Swapan. K. Pati, M. Eswaramoorthy, C. N. R. Rao, ``Synthesis, structure and properties of homogeneous BC4N nanotubes", J. Mater. Chem., 2008, (1),83-90. F. R. N. Nabarro, S. Bartolucci Luyckx and U. V. Waghmare, "Slip in Tungsten Monocarbides: II A first-principles study" Material Science and Engineering A, 483, 9 (2008). F. R. N. Nabarro, S. Bartolucci Luyckx and U. V. Waghmare, "Slip in Tungsten Monocarbides: I Some experimental observations " Material Science and Engineering A 483, 139 (2008). A. Datta, U V Waghmare, U Ramamurty, Structure and Dtacking Faults in Layered Mg-Zn-Y Alloys: A First-principles Study", Acta Materialia 56, 2531-2539, 2008. A. Das, S. Pisana, B. Chakraborty, S. Piscanec, S. K. Saha, U. V. Waghmare, K. S. Novoselov, H. R. Krishnamurthy, A. K. Geim, A. C. Ferrari and A. K. Sood, ``Monitoring dopants by Raman scattering in an electrochemically top-gated graphene transistor", Nature Nanotechnology, 3, 210 - 215 (2008). G. Dutta and U. V. Waghmare "Enhanced dielectric response of ZrO2 upon Ti-doping and introduction of O-vacancies", accepted for publication in J. of Applied Physics (comm). (2008) Prasenjit Ghosh, J. Bhattacharjee and Umesh V Waghmare, ``The Origin of Stability of Helical Structure of Tellurium", J. Phys. Chem. 112, 983 (2008). Raghani Pushpa, Umesh Waghmare, and Shobhana Narasimhan, "Bond stiffening in small nanoclusters and its consequences for mechanical and thermal properties", Phys. Rev. B 77, 045427 (2008). M. Upadhyay-Kahaly and U. V. Waghmare, "Contrast in the electronic and magnetic properties of doped carbon and boron-nitride nanotubes: A first-principles Study", Journal of Phys. Chem. C, published on web on 2/15/2008. M. Upadhyay-Kahaly, Prasenjit Ghosh, Shobhana Narasimhan and U. V. Waghmare, "Size dependence of structural, electronic, elastic and optical properties of selenium nanowires: A first-principles study", Journal of Chemical Physics 128, 044718 (2008). Gargi Dutta and Umesh V. Waghmare, "Dielectric response in Ce-doped ThO2", Physica B (2008), doi:10.1016/j.physb.2007.11.034. D. M. David Jeba Singh, T. Pradeep, Joydeep Bhattacharjee, and Umesh V. Waghmare, Closed-Cage Clusters in the Gaseous and Condensed Phases Derived from Sonochemically Synthesized MoS2 Nanoflakes, J Am Soc Mass Spectrom 2007, 18, 2191. Dutta, Gargi; Waghmare, Umesh; Baidya, Tinku; Hegde, M. S., "Hydrogen Spillover on CeO2/Pt: Enhanced Storage of Active Hydrogen", Chemistry of Materials 19, 6430 (2007). Srijan K Saha, Umesh V Waghmare, H R Krishnamurty, A K Sood, "Probing zone-boundary optical phonons in doped graphene", Phys. Rev. B (Rapid Comm).76, 201404 (2007). also published in the December 3, 2007 issue of Virtual Journal of Nanoscale Science & Technology. T. Dasgupta, U.V. Waghmare, and A.M. Umarji "Electronic signatures of ductility and brittleness", Phys. Rev. B 76, 174110 (2007). Mohammed Es-Souni, S. Pamir Alpay, Thirumany Sritharan, Wilfrid Prellier and Umesh V. Waghmare, "Multiferroics", A special issue in Journal of Materials Research, 1 August (2007). Rodriguez, E. E.; Poineau, F.; Llobet, A.; Sattelberger, A. P.; Bhattacharjee, J.; Waghmare, U. V.; Hartmann, T.; Cheetham, A. K. "Structural Studies of TcO2 by Neutron Powder Diffraction and First-Principles Calculations", J. Am. Chem. Soc.; (Article); 2007; ASAP Article; DOI: 10.1021/ja0727363 Su Ying Quek, J. Biener, M. Biener, J. Bhattacharjee, C. M. Friend, U. V. Waghmare, E. Kaxiras, "Structure of incommensurate gold sulfide monolayer on Au(111)", J. Chem. Phys., 127, 104704 (2007). Jaita Paul, T. Nishimatsu, Y. Kawazoe and U. V. Waghmare, "Ferroelectric Transitions in Ultra-thin films of BaTiO3", Phys. Rev. Lett. 99, 077601 (2007). Mousumi Upadhyay-Kahali and U. V. Waghmare, "Size dependence of thermal properties of carbon nanotubes" Applied Physics Letters, 91, 023112 (2007). Also published in Virtual Journal of Nano-scale Science and Technology, 14, July 23, 2007. K. P. S. S. Hembram, G. Dutta, U. V. Waghmare and G. Mohan Rao, "Electrical and structural properties of zirconia thin films prepared by reactive magnetron sputtering", Physica B: Physics of Condensed Matter, Volume 399, p. 21-26 (2007). Amita Gupta, Hongtao Cao, Kinnari Parekh, and K. V. Rao, A. R. Raju and Umesh V. Waghmare, "Room temperature ferromagnetism in transition metal (V, Cr, Ti) doped In2O3", J. Appl. Phys. 101, 09N513 (2007). Prasenjit Ghosh, M. Upadhyay-Kahaly and U. V. Waghmare, "Atomic and electronic structures, elastic properties, and optical conductivity of bulk Te and Te nanowires: A first-principles study", Phys. Rev. B 75, 245437 (2007). Tanushree Bala, B. L. V. Prasad and Murali Sastry, and Mousumi Upadhyay Kahaly and Umesh V. Waghmare, "Interaction of Different Metal Ions with Carboxylic Acid Group: A Quantitative Study", J. Phys. Chem. A, 111, 6183 - 6190 (2007). Mousumi Upadhyay-Kahali and U. V. Waghmare, "Vibrational Properties of Single-Wall Carbon Nanotubes: A First-Principles Study" J. Nanosci. Nanotechnol. 7, 1787?1792 (2007). Mousumi Upadhyay-Kahali and U. V. Waghmare, "Structure and Stability of Metal diacetates: Interaction between metal ions and carboxylic acid groups" Physics Teacher, Phys Teach Vol 48 (2006) 92-97. Sumithra, U. V. Waghmare, A. M. Umarji, "Anomalous Dynamical Charges, Phonons and the Origin of Negative Thermal Expansion in Y{2}W{3}O{12}", Phys. Rev. B 76, 024307 (2007). Sahu, C. Serrao, N. Ray, U. V. Waghmare and C. N. R. Rao, J. Mat. Chem. (comm). (2006). Gargi Dutta, K. P. S. S. Hembram and G. Mohan Rao, and U. V. Waghmare, "Effects of O-vacancies and C-doping on dielectric properties of $ZrO_{2}$: A first principles study", App. Phys. Lett. 89, 202904 (2006). Jaichan Lee, Leejun Kim, Juho Kim, Donggeun Jung and Umesh V. Waghmare, "Dielectric properties of BaTiO3 /SrTiO3 ferroelectric thin film artificial lattice" J. of Appl. Phys. 100, 051613 (2006). S. Tinte, E. Cockayne, B. P. Burton and U. V. Waghmare, "The origin of relaxor state in PSN", Phys. Rev. Lett., 97, 137601 (2006). Also published in Virtual Journal of Nano-scale Science and Technology, 14, Oct 9 Issue 15, (2006). Su Ying Quek, J. Biener, M. Biener, J. Bhattacharjee, C. M. Friend, U. V. Waghmare, E. Kaxiras, "Au-S interaction", J. Phys. Chem. B.; (Letter); 2006; 110(32); 15663-15665. C. Serrao, A. Kundu, J. Bhattacharjee, U. V. Waghmare, S. B. Krupanidhi and C. N. R. Rao, "InMnO3: A biferroic", J. Appl. Phys. 100, 076104 (2006). A. Datta, U. Ramamurthy, S. Ranganathan and U. V. Waghmare, ``Crystal structures of Mg-Zn-Y alloys: a first-principles study'', Computational Materials Science, 37, 69-73 (2006). G. Dutta, U. V. Waghmare. T. Vaidya, M.S.Hegde, K. R. Priolkar and P. R. Sarode, Chemistry of Materials, 18, 3249 -3256, (2006) G. Dutta, U. V. Waghmare. T. Vaidya, M.S.Hegde, K. R. Priolkar and P. R. Sarode, Catalysis Letters, 108, 165 (2006). J. Bhattacharjee and U. V. Waghmare, "Localized Orbital Description of Electronic Structure", Phys. Rev. B 73, R121102 (2006). B. P. Burton, S. Tinte, E. J. Cockayne and U. V. Waghmare, ``First-principles based simulations of relaxor ferroelectrics", Phase Transitions, 79, 91-121 (2006). C. Serrao, A. Kundu, S. B. Krupanidhi, U. V. Waghmare and C. N. R. Rao, ``Biferroic YCrO3", Phys. Rev. B 72, 220101 R (2005). L. L. Kim, J. Kim, U. V. Waghmare, D. Jung, J. C. Lee, ``Structural Transitions in Epitaxially Strained BaTiO$_3$/SrTiO$_3$ artificial superlattice: A first-principles study", Phys. Rev. B 72, 214121 (2005). D. M. David. Jeba Singh, T. Pradeep, J. Bhattacharjee and U. V. Waghmare, ``Novel cage clusters of MoS$_2$ in the gas phase'', J. Phys. Chem. A Letters, 109, 7339 (2005); cover page. L. Kim, J. Kim, D. Jung, J. C. Lee and U. V. Waghmare, ``Polarization of strained BaTiO$_3$/SrTiO$_3$ artificial superlattice: A first-principles study'', Appl. Phys. Lett., August 1, (2005). B. P. Burton, E. J. Cockayne and U. V. Waghmare, ``Correlations between nano-scale chemical- and polar-order in relaxor ferroelectrics and the length scale for polar nano-regions'', Phys. Rev. B., 72, 064113 (2005). V.~V.~Bhat, A.~M.~Umarji, V.~B.~Shenoy and U. V. Waghmare, ``Diffuse Ferroelectric Phase Transitions in Pb-substituted PbFe$_{0.5}$Nb$_{0.5}$O$_3$'', Phys. Rev. B. 72, 014104 (2005). J. Wang, J. Neaton, H. Zheng, V. Nagarajan, S. B. Ogale, B. Liu, D. Viehland, V. Vaithyanathan, D. G. Schlom, U. V. Waghmare, N. Spaldin, K. M. Rabe, M. Wuttig and R. Ramesh, ``Epitaxial BiFeO$_3$ Multiferroic Thin Film Heterostructures," Science 307, 1203b (2005). S. A. Prosandeev, U. Waghmare, I. Levin, and J. Maslar, ``First-order Raman spectra of double perovskite AB$'_{1/2}$B$''_{1/2}$O$_3$'', Phys. Rev. B. 71, 214307 (2005). J. Bhattacharjee and U V Waghmare, ``Geometric Phases and Wannier Functions in 1-dimension'', Phys. Rev. B 71, 045106 (2005). J. Neaton, C Ederer, U V Waghmare, N A Spaldin and K M Rabe, ``First-principles Study of Spontaneous Polarization of Multiferroic BiFeO3'', Phys Rev B 71, 014113 (2005). M. H. F. Sluiter, Y. Kawazoe, P. Sharma, A. Inoue, A. R. Raju, C. Rout and U. V. Waghmare, ``First-principles based design and experimental evidence for a ZnO-based Ferromagnet at Room Temperature'', Phys. Rev. Lett., 94, 187204 (2005). J. Neaton, C Ederer, U V Waghmare, N A Spaldin and K M Rabe, "Spontaneous Polarization of BiFeO3", Phys Rev B 71, 014113 (2005). L. Kim, J. Kim, U. Waghmare, J. Donggeun, J. Lee, "Lattice Instabilities of BaTiO3/SrTiO3 Artificial Superlattice", Integrated Ferroelectrics 73, 3-10 (2005). Pio Baettig, C Schelle, R LeSar, U V Waghmare and N A Spaldin, "First-principles Predictions of Lead-free Ferroelectrics", Chemistry of Materials 17, 1376 (2005). Priya Gopal, Nicola Spaldin and U V Waghmare, First-principles study of wurtzite-structure MnO, Phys Rev B 70, 205104 (2004). R. Pushpa, S. Narasimhan and U. V. Waghmare, ``Symmetry, Vibrational Instabilities and Origins of Structural Stability of Small Clusters of Al, Sn and As", J. Chem. Phys., 121, 5211, (2004). B. P. Burton, E. J. Cockayne and U. V. Waghmare, ``Random Fields in Relaxor Ferroelectrics", TMS Letters, 1, 29 (2004). U. V. Waghmare, M. H. F. Sluiter, T. Kimura, T. Goto, Y. Kawazoe, ``A lead-free high-T[sub C] ferroelectric BaTi[sub 2]O[sub 5]: A first-principles study" Appl. Phys. Lett, 84, 4917 (2004). S. S. Ashwin, U. V. Waghmare and S. Sastry, ``Metal-nonmetal transition in supercooled liquid silicon,'' Phys. Rev. Lett. 92, 175701 (2004). Umesh Waghmare, ``{ sl Ab initio} study of ferromagnetic La$_{0.5}$Ba$_{0.5}$CoO$_3$", Proc (Chem. Sci.) of the Ind. Acad. of Sciences, { bf 115}, 439 (2003). Prosandeev SA, Waghmare U, Raevski IP, Jastrabik L, ``The order parameter in relaxors", Integrated Ferroelectrics { bf 58}, 1359 (2003). S. A. Prosandeev, I. P. Raevski, U. V. Waghmare, ``Diffusive phase transitions in ferroelectrics and antiferroelectrics", AIP Conference Proceedings, { bf 677}, 41, (2003). J. Wang, J. Neaton, H. Zheng, V. Nagarajan, S. B. Ogale, B. Liu, D. Viehland, V. Vaithyanathan, D. G. Schlom, U. V. Waghmare, N. Spaldin, K. M. Rabe, M. Wuttig and R. Ramesh, ``Epitaxial BiFeO$_3$ Multiferroic Thin Film Heterostructures," Science 299, 1719 (2003). U. V. Waghmare, N. A. Hill, H. Kandpal and R. Seshadri, "First principles indicators of metallicity and cation off-centricity in the IV-VI rock-salt chalcogenides of divalent Ge, Sn and Pb", Phys. Rev. B, 67 (2003) 125111. U. V. Waghmare, Eric J. Cockayne and Benjamin P. Burton, "Ferroelectric Phase Transitions in Nano-scale Chemically Ordered PbSc0.5Nb0.5O3 using a First-principles Model Hamiltonian", Ferroelectrics, 291, 187 (2003). Go up Select Research Publications:* U. V. Waghmare and K. M. Rabe, ``{ it ab initio} Statistical Mechanics of Ferroelectric Phase Transition in PbTiO$_3$," Phys. Rev. B { bf 55}, 6161 (1997). U. V. Waghmare and K. M. Rabe, ``Lattic Instabilities, anharmonicity and phase transitions in PbZrO$_3$," Ferroelectrics 194, 135 (1997). A. van de Walle, G. Ceder and U. V. Waghmare, ``First-principles computation of the vibrational entropy of ordered and disordered Ni$_3$Al, Phys. Rev. Lett., 80, 4911 (1998). M. Chen, U. V. Waghmare, C. M. Friend and E. Kaxiras, ``Importance of Lattice Relaxation in the Binding of Hydrogen to $ alpha -$MoO$_3$ (010): An { it ab initio} Study," J. of Chem. Phys. 109, 6854 (1998). R. J. Radtke, U. V. Waghmare, H. Ehrenreich and C. H. Grein, ``Theoretical Performance of wurtzite and zincblende GaN quantum well lasers," Appl. Phys. Lett. 73, 2087 (1998). U. V. Waghmare, E. Kaxiras, V. Bulatov and M. S. Duesbery, ``Slip on (013) Planes in MoSi$_2$," Phil Mag. A., 79, 655 (1999). Ph. Ghosez, E. J. Cockayne, U. V. Waghmare and K. M. Rabe, ``Lattice Dynamics of BaTiO$_3$, PbTiO$_3$ and PbZrO$_3$: A Comparative First-Principles Study," Phys. Rev. B 60, 836 (1999). N. A. Hill and U. V. Waghmare, ``First-principles study of strain/electronic interplay in ZnO; Stress and temperature dependence of the piezoelectric constants," Phys. Rev. B 62, 8802 (2000). U. V. Waghmare, Hanchul Kim, N. A. Modine, Ickjin Park, P. Maragakis and E. Kaxiras, ``HARES: an efficient method for first-principles electronic structrue calculations of complex systems," Comp. Phys. Comm. 137, 341 (2001). Th. B. Singh, U. V. Waghmare and K. S. Narayan, ``Photocurrent studies of an active polymer layer in a resonant cavity,'' Appl. Phys. Lett. 80, 1213 (2002). E. B. Tadmor, U. V. Waghmare, G. S. Smith and E. Kaxiras, "Polarization Switching in PbTiO_3: An ab initio Finite Element Simulation", Acta Materialia, 50, 2989-3002 (2002). Go up Books/Chapters: U. V. Waghmare and K. M. Rabe, "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 2005. Mohammed Es-Souni, S. Pamir Alpay, Thirumany Sritharan, Wilfrid Prellier and Umesh V. Waghmare, "Multiferroics", A special issue of Journal of Materials Research, 1 August (2007).
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