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 Amitabh Joshi Anuranjan Anand Balasubramanian Sundaram C. N. R. Rao 
C. P. Rajendran Chandrabhas Narayana Diwakar S. Venkatesan Eswaramoorthy M.G.U. Kulkarni 
Ganesh Subramanian Govindaraju T H Ila Hemalatha Balaram James P. Clement Chelliah 
Jayanta Haldar K. B. Sinha K.S. Narayan Kanishka Biswas Kaustuv Sanyal 
Kavita Jain Krishnan V.Kundu Tapas K.M. R. S. Rao Maneesha Inamdar 
Meheboob Alam Meher K. Prakash Namita Surolia Narasimha Roddam Rajesh Ganapathy 
Rama Govindarajan Ranjan Datta Ranjani Viswanatha Ravi Manjithaya S. N. Bhat 
Santosh Ansumali Santosh Ansumali Sarit S. Agasti Sebastian C Peter Sheeba Vasu 
Shivaprasad S. M.Shobhana Narasimhan Sreenivas K. R.Sridhar Rajaram Srikanth Sastry 
Subi Jacob George Subir K. Das Sundaresan A.Swapan Pati Tapas Kumar Maji 
Udaykumar Ranga Umesh V. Waghmare Valdiya K. S.Vidhyadhiraja N. S.Vidya T. N. C. 

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  1. Das H, Spaldin NA, Waghmare UV, T Saha-Dasgupta, Chemical control of polar behavior in bicomponent short-period superlattices, Phys. Rev. B 81, 235112 - 235119 (2010).

  2. Tripathi S, Kumar A, Waghmare UV, D Pandey, Effect of NaNbO3 substitution on the quantum paraelectric behavior of CaTiO3, Phys. Rev. B 81, 212101 - 212108 (2010).

  3. Anil Kumar and U V Waghmare, First-principles free energies and Ginzburg-Landau theory of domains and ferroelectric phase transitions in BaTiO3, Phys. Rev. B 82, 05411 - 05419 (2010).

  4. Dutta G, Saha SK, Waghmare UV, Effects of Zr and Ti doping on the dielectric response of CeO2: A comparative first-principles study, Sol. State. Comm. 150, 2020 - 2022 (2010).

  5. Choudhury D, Hazarika A, Venimadhav A, Kakarla C, Delaney KT, Devi S, Mondal P, Nirmala R, Gopalakrishnan J, Spaldin NA, Waghmare UV, Sarma DD, Electric and magnetic polarizabilities of hexagonal Ln(2)CuTiO(6)(Ln = Y, Dy, Ho, Er, and Yb), Phys. Rev. B 82, 134203 - 134210 (2010).

  6. Pradhan GK, Kumar A, Deb SK, UV Waghmare and C Narayana, Elastic and structural instability of cubic Sn3N4 and C3N4 under pressure, Phys. Rev. B 82, 144112 - 144118 (2010).

  7. Smith KC, Fisher TS, Waghmare UV, N de Leew, R Grau-crespo, Dopant-vacancy binding effects in Li-doped magnesium hydride, Phys. Rev. B 82, 134109 - 134117 (2010).

  8. Nishimatsu T, Iwamoto M, Kawazoe Y, UV Waghmare, First-principles accurate total energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: Consequences for structural transition temperatures, Phys Rev B 82, 134106 - 134112 (2010).

  9. A Gupta, UV Waghmare and MS Hegde, 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, 5184 - 5198 (2010).

  10. Sandeep Kumar, KPSS Hembram, U V Waghmare, Intrinsic buckling strength of graphene: First-principles density functional theory calculations, Phys. Rev. B 82, 11541 (2010).

  11. Kumar A, Kumar P, Waghmare UV, ... AK Sood, First-principles analysis of electron correlation, spin ordering and phonons in the normal state of FeSe1-x, Journal of Physics Cond Mat 22, 385701 - 385708 (2010).

  12. N Dzade, ...., U V Waghmare, Silicene and transition metal based materials: prediction of a two-dimensional piezomagnet, Journal of Physics Cond Mat 22, 375502 - 375510 (2010).

  13. Asha Gupta, Anil Kumar, M.S. Hegde, and Umesh Waghmare, Structure of Ce1-xSnxO2 and its relations to oxygen storage property from first-principles analysis, J. Chem. Phys. (2010). In Press.

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

  15. Pradeep Kumar, Surajit Saha, Anil Kumar, D. V. S. Muthu, J. Prakash, S. Patnaik, Umesh V. Waghmare, A. K. Ganguli, and A. K. Sood, Anomalous Raman Scattering from Phonons and Electrons of Superconducting FeSe0.82, Sol. State. Comm. Fast Track (2010). In Press.

  16. Somnath Bhowmick and Umesh V Waghmare, Anisotropy of the Stone-Wales Defect and Warping of Graphene Nano-ribbons: A First-principles Analysis, Phys Rev B (2010). In Press.

  17. Deepak J., T. Pradeep and U. V. Waghmare, Gold chains through interaction with carbon nanotube bundles: A first-principles study, Journal of Physics Cond Mat. (2010). In Press.

  18. Angshuman Nag, Kalyan Raidongia, Kailash P. S. S. Hembram, Ranjan Datta, Umesh V. Waghmare, and C. N. R. Rao, Graphene Analogues of BN: Novel Synthesis and Properties, ACS Nano (2010). In Press.

  19. Debraj Choudhury, Adyam Venimadhav, Chandrasekhar Kakarla, Kris T. Delaney, P. Sujatha Devi, P. Mondal, R.Nirmala, J. Gopalakrishnan, Nicola A. Spaldin, Umesh V. Waghmare, D. D. Sarma, Unusual dielectric response in B-site disordered hexagonal transition metal oxides, Appl. Phys. Lett. (2010). In Press.

  20. Kalyan Raidongia, K. P. S. S. Hembram, Umesh V. Waghmare, M. Eswaramoorthy, C. N. R. Rao, Synthesis, Structure, and Properties of Mesoporous B/C/N Microspheres, ZAAC 636, 30 - 35 (2010).

  21. Bivas Saha, J Acharya, T Sands and U V Waghmare, Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: A first-principles study, J. of Appl. Phys. 107, 033715 (2010).

  22. Madhvendra Nath Tripathi, Umesh Vasudeo Waghmare, Thimmasandra Narayan Ramesh, and P. Vishnu Kamath, Polytypism and Stacking Disorders in Nickel Hydroxide: A First-Principles Study , Journ. Electrochemical Soc 157A, 280 - 286 (2010).

  23. Joydeep Bhattacharjee and Umesh Waghmare, Wannier orbital overlap population (WOOP), Wannier orbital position population (WOPP) and the origin of anomalous dynamical charges, Physics Chem. Chem. Phys (2010). In Press.

  24. L. S. Panchakarla, K. S. Subrahmanyam, S. K. Saha, Achutharao Govindaraj, H. R. Krishnamurthy, U. V. Waghmare, C. N. R. Rao, Synthesis, Structure, and Properties of Boron- and Nitrogen-Doped Graphene, Advanced Materials 21, 4726 - 4730 (2009).

  25. Asha Gupta, M. S. Hegde, K. R. Priolkar, U. V. Waghmare, P. R. Sarode and S. Emura, Structural Investigation of Activated Lattice Oxygen in Ce1−xSnxO2 and Ce1−x−ySnxPdyO2−δ by EXAFS and DFT calculation, Chemistry of Materials 21, 5836 - 5847 (2009).

  26. Maji, Tapas; Mohapatra, Sudip; Hembram, K. P., Waghmare Umesh V., Immobilization of Alkali Metal ions in a 3D Lanthanide-Organic Framework: Selective Sorption and H2 Storage  , Chemistry of Materials 21, 5406 - 5412 (2009).

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

  28. Ricardo Grau-crespo, K Smith, T S Fisher, N de Leew, Umesh V Waghmare, Thermodynamics of hydrogen vacancies in MgH 2 from first-principles calculations and grand-canonical statistical mechanics  , Phys Rev B (2009). In Press.

  29. S K Saha, C Reddy, H R Krishnamurthy, U V Waghmare, Mechanisms of Molecular Doping of Graphene, Phys. Rev. B. (2009). In Press.

  30. Jithesh K, Govind, U V Waghmare and S M Shivaprasad, In monolayer on Si (111) surface, Appl. Surf. Sci. (2009). In Press.

  31. Hena Das, Umesh V. Waghmare, T. Saha-Dasgupta, and D. D. Sarma, , Phys. Rev. B. (2009). In Press.

  32. Paul Jaita, Nishimatsu Takeshi, Kawazoe Yoshiyuki, U V Waghmare, Polarization rotation, switching, and electric-field--temperature phase diagrams of ferroelectric BaTiO3: A molecular dynamics study, Phys. Rev. B (2009). In Press.

  33. Jun Hee Lee, Jaejun Yu, and U. V. Waghmare, Origin of reduced polarizations in short-period BaTiO3 /SrTiO3 ferroelectric superlattices, J. of Appl. Phys. 105, 016104 - 016109 (2009).

  34. Umesh V. Waghmare, Theoretical and Computational Studies of Nano-structures and Nanomaterials, The IISc Journal (invited article) 88, 1 - 19 (2009).

  35. R. V. K. Mangalam, Nirat Ray, Umesh V Waghmare, A. Sundaresan and C. N. R. Rao, Multiferroic Properties of Nanocrystalline BaTiO3, Sol. State. Comm. 149, 1 - 5 (2009).

  36. 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-d (M = Ti, Zr and Hf), Dalton Trans. 455 - 464 (2009).

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

  38. Gargi Dutta and Umesh V. Waghmare, Dielectric response in Ce-doped ThO2, Physica B 403, 2197 - 2199 (2008).

  39. Mousumi Upadhyay Kahaly and Umesh V Waghmare, Electronic Structure of Carbon Doped Boron Nitride Nanotubes: A First-Principles Study, J. Nanosci. Nanotechnol. 8, 4041 (2008).

  40. 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).

  41. Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe and David Vanderbilt, Fast molecular dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian, Phys. Rev. B 78, 104104 (2008).

  42. Jun Hee Lee, U. V. Waghmare and J. Yu, First-Principles Effective Hamiltonian for Ferroelectric Polarization in BaTiO3/SrTiO3 Superlattices, J. Appl. Phys. 103, 124106 (2008).

  43. 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).

  44. Tiju Thomas, Dhananjai Pandey and Umesh V. Waghmare, Soft modes at the stacking faults in SiC crystals: First-principles calculations, Phys. Rev. B (Rapid Comm) 77, 121203 (2008).

  45. B. P. Burton, Eric Cockayne, Silvia Tinte 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).

  46. 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).

  47. Mousumi Upadhyay-Kahaly, S. P. Singh and U. V. Waghmare, Carbon nanotubes with an extended line defect, Small 4, 2209 - 2213 (2008).

  48. Hena Das, Umesh V. Waghmare, T. Saha-Dasgupta and D. D. Sarma, Electronic structure, phonons, and dielectric anomaly in ferromagnetic insulating double pervoskite La2NiMnO6, Phys. Rev. Lett. 100, 186402 (2008).

  49. Kalyan Raidongia, Dinesh Jagadeesan, Mousumi Upadhyay-Kahaly, U. V. Waghmare, Swapan. K. Pati, M. Eswaramoorthy and C. N. R. Rao, Synthesis, structure and properties of homogeneous BC4N nanotubes, J. Mater. Chem. 1, 83 - 90 (2008).

  50. 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).

  51. 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).

  52. A. Datta, U. V. Waghmare and U. Ramamurty, Structure and Stacking Faults in Layered Mg-Zn-Y Alloys: A First-principles Study, Acta Materialia 56, 2531 - 2539 (2008).

  53. 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).

  54. G. Dutta and U. V. Waghmare, Enhanced dielectric response of ZrO2 upon Ti-doping and introduction of O-vacancies, J. Appl. Phys.(comm) 103, 016102 (2008).

  55. Prasenjit Ghosh, J. Bhattacharjee and Umesh V. Waghmare, The Origin of Stability of Helical Structure of Tellurium, J. Phys. Chem. 112, 983 (2008).

  56. 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).

  57. 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, J. Phys. Chem. C 112, 3464 - 3472 (2008).

  58. 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, J. Chem. Phys. 128, 044718 (2008).

  59. Suchismita Sanyal, U. V. Waghmare, P. R. Subramanian and M. F. X. Gigliotti, Effect of dopants on grain boundary decohesion of Ni: a first principles Study, Applied Physics Letters 93, 223113 (2008).

  60. B. P. Burton, Silvia Tinte, Eric Cockayne and U. V. Waghmare, The effect of nearest neighbor [Pb-O] divacancy pairs on the ferroelectric-relaxor transition in nano-ordered PbSc1/2Nb1/2O3, Integrated Ferroelectrics 101, 37 (2008).

  61. Jaita Paul, T. Nishimatsu, Y. Kawazoe and U. V. Waghmare, Polarization Switching in Epitaxial Films of BaTiO3: A Molecular Dynamics Study, Appl. Phys. Lett. 93, 242905 (2008).

  62. Srijan Kumar Saha, U. V Waghmare, H. R. Krishnamurthy and A. K. Sood, Phonons in few-layer graphene and interplanar interaction: A first-principles study, Phys. Rev. B 78, 165421 (2008).

  63. Umesh V. Waghmare, Theoretical and Computational Studies of Nano-structures and Nanomaterials, The IISc Journal (invited article) (2008). In Press.

  64. Gargi Dutta and Umesh V. Waghmare, Enhanced dielectric response in ZrO2 with Th substitution: A first principles study, Sol. State. Comm. 146, 495 (2008).

  65. Gargi Dutta and Umesh V Waghmare, Ti-doped ThO2: a first-principles study of dielectric properties, J. Phys. D: Applied Physics 41, 205414 (2008).

  66. J. R. Sahu, C. R. Serrao, N. Ray, U. V. Waghmare and C. N. R. Rao, Rare earth chromites: A new family of multiferroics, J. Mater. Chem. (Commun.) 17, 42 (2007).

  67. Jaita Paul, Takeshi Nishimatsu, Yoshiyuki Kawazoe and Umesh V. Waghmare, Ferroelectric Transitions in Ultra-thin films of BaTiO3, Phys. Rev. Lett. 99, 77601 (2007).

  68. 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 18, 2191 (2007).

  69. Dutta Gargi, Waghmare Umesh, Baidya Tinku and Hegde M. S, Hydrogen Spillover on CeO2/Pt: Enhanced Storage of Active Hydrogen, Chemistry of Materials 19, 6430 (2007).

  70. Srijan K. Saha, Umesh V. Waghmare, H. R. Krishnamurty and A. K. Sood, Probing zone-boundary optical phonons in doped graphene, Phys. Rev. B (Rapid Comm). 76, 201404 (2007).

  71. T. Dasgupta, U. V. Waghmare and A. M. Umarji, Electronic signatures of ductility and brittleness, Phys. Rev. B 76, 174110 (2007).

  72. Mohammed Es-Souni, S. Pamir Alpay, Thirumany Sritharan, Wilfrid Prellier and Umesh V. Waghmare, Multiferroics, A special issue in Journal of Materials Research 22, (2007).

  73. E. E. Rodriguez, F. Poineau, A. Llobet, A. P. Sattelberger, J. Bhattacharjee, U. V. Waghmare, T. Hartmann and A. K. Cheetham, Structural Studies of TcO2 by Neutron Powder Diffraction and First-Principles Calculations, J. Am. Chem. Soc. 129, 10244 (2007).

  74. Su Ying Quek, J. Biener, M. Biener, J. Bhattacharjee, C. M. Friend, U. V. Waghmare and E. Kaxiras, Structure of incommensurate gold sulfide monolayer on Au(111), J. Chem. Phys. 127, 104704 (2007).

  75. Jaita Paul, T. Nishimatsu, Y. Kawazoe and U. V. Waghmare, Ferroelectric Transitions in Ultra-thin films of BaTiO3, Phys. Rev. Lett. 99, 77601 (2007).

  76. Mousumi Upadhyay-Kahali and U. V. Waghmare, Size dependence of thermal properties of carbon nanotubes, Applied Physics Letters 91, 23112 (2007).

  77. 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 399, 21 (2007).

  78. Amita Gupta, Hongtao Cao, Kinnari Parekh, K. V. Rao and A. R. Raju, Room temperature ferromagnetism in transition metal (V, Cr, Ti) doped In2O3, J. Appl. Phys. 101, 09N513 (2007).

  79. 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).

  80. Tanushree Bala, B. L. V. Prasad and Murali Sastry, Interaction of Different Metal Ions with Carboxylic Acid Group: A Quantitative Study, J. Phys. Chem. A 111, (2007).

  81. 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).

  82. Sumithra, U. V. Waghmare and A. M. Umarji, Anomalous Dynamical Charges, Phonons and the Origin of Negative Thermal Expansion in Y2W3O12, Phys. Rev. B 76, 24307 (2007).

  83. Sahu, C. Serrao, N. Ray, U. V. Waghmare and C. N. R. Rao, Rare earth chromites: A new family of multiferroics, J. Mat. Chem. (comm). 17, 42 - 44 (2007).

  84. Gargi Dutta, K. P. S. S. Hembram and G. Mohan Rao, Effects of O-vacancies and C-doping on dielectric properties of ZrO2: A first principles study, App. Phys. Lett. 89, 202904 (2006).

  85. 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, 51613 (2006).

  86. S. Tinte, E. Cockayne, B. P. Burton and U. V. Waghmare, The origin of relaxor state in PSN, Phys. Rev. Lett. 97, 137601 (2006).

  87. Su Ying Quek, J. Biener, M. Biener, J. Bhattacharjee, C. M. Friend, U. V. Waghmare and E. Kaxiras, Au-S interaction, J. Phys. Chem. B (Letter) 110, 15663 (2006).

  88. C. Serrao, A. Kundu, J. Bhattacharjee, U. V. Waghmare, S. B. Krupanidhi and C. N. R. Rao, InMnO3: A biferroic, J. Appl. Phys. 100, 76104 (2006).

  89. 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).

  90. G. Dutta, U. V. Waghmare. T. Vaidya, M. S. Hegde, K. R. Priolkar and P. R. Sarode, Origin of enhanced reducibility/oxygen storage capacity of Ce1-xTixO2 compared to CeO2 or TiO2, Chemistry of Materials 18, 3249 - 3256 (2006).

  91. G. Dutta, U. V. Waghmare. T. Vaidya, M. S. Hegde, K. R. Priolkar and P. R. Sarode, Reducibility of Ce1-xZrxO2: Origin of enhanced oxygen storage capacity, Catalysis Letters 108, 165 - 172 (2006).

  92. J. Bhattacharjee and U. V. Waghmare, Localized Orbital Description of Electronic Structure, Phys. Rev. B 73, (2006).

  93. B. P. Burton, S. Tinte, E. J. Cockayne and U. V. Waghmare, First-principles based simulations of relaxor ferroelectrics, Phase Transitions 79, 91 (2006).

  94. 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 48, 92 (2006).

  95. S. A. Prosandeev, U. Waghmare, I. Levin and J. Maslar, First-order Raman spectra of AB'1/2B''1/2O3 double perovskites, Phys. Rev. B. 71, 214307 (2005).

  96. J. Bhattacharjee and U. V. Waghmare, Geometric Phases and Wannier Functions in 1-dimension, Phys. Rev. 45106 (2005).

  97. 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, 14113 (2005).

  98. 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).

  99. J. Neaton, C Ederer, U V Waghmare, N A Spaldin and K. M. Rabe, Spontaneous Polarization of BiFeO3, Phys Rev B 71, 14113 (2005).

  100. L. Kim, J. Kim, U. Waghmare, J. Donggeun and J. Lee, Lattice Instabilities of BaTiO3/SrTiO3 Artificial Superlattice, Integrated Ferroelectrics 73, 3 - 10 (2005).

  101. 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).

  102. C. Serrao, A. Kundu, S. B. Krupanidhi, U. V. Waghmare and C. N. R. Rao, Biferroic YCrO3, Phys. Rev. B 72, 220101 R (2005).

  103. L. L. Kim, J. Kim, U. V. Waghmare, D. Jung and J. C. Lee, Structural transition and dielectric response of an epitaxially strained BaTiO3/SrTiO3 superlattice: A first-principles study, Phys. Rev. B 72, 214121 (2005).

  104. D. M. David. Jeba Singh, T. Pradeep, J. Bhattacharjee and U. V. Waghmare, Novel cage clusters of MoS2 in the gas phase, J. Phys. Chem. A Letters 109, 7339 (2005).

  105. L. Kim, J. Kim, D. Jung, J. C. Lee and U. V. Waghmare, Polarization of strained BaTiO3/SrTiO3 artificial superlattice: First-principles study, Appl. Phys. Lett. 87, 052903 (2005).

  106. 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, 64113 (2005).

  107. V. V. Bhat, A. M. Umarji, V. B. Shenoy and U. V. Waghmare, Diffuse Ferroelectric Phase Transitions in Pb-substituted PbFe12Nb12O3, Phys. Rev. B. 72, 14104 (2005).

  108. 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 BiFeO3 Multiferroic Thin Film Heterostructures, Science 307, 1203b (2005).

  109. Priya Gopal, Nicola Spaldin and U. V. Waghmare, First-principles study of wurtzite-structure MnO, Phys Rev B 70, 205104 (2004).

  110. 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).

  111. B. P. Burton, E. J. Cockayne and U. V. Waghmare, Random Fields in Relaxor Ferroelectrics, TMS Letters 1, 29 (2004).

  112. U. V. Waghmare, M. H. F. Sluiter, T. Kimura, T. Goto and Y. Kawazoe, A lead-free high-TC ferroelectric BaTi2O5: A first-principles study, Appl. Phys. Lett. 84, 4917 (2004).

  113. S. S. Ashwin, U. V. Waghmare and S. Sastry, Metal-nonmetal transition in supercooled liquid silicon, Phys. Rev. Lett. 92, 175701 (2004).

  114. 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, 125111 (2003).

  115. 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).

  116. Umesh Waghmare, Ab initio study of ferromagnetic La0.5Ba0.5CoO3, Proc (Chem. Sci.) of the Ind. Acad. of Sciences 115, 439 (2003).

  117. S. A. Prosandeev, U. V. Waghmare, I. P. Raevski and L. Jastrabik, The order parameter in relaxors, Integrated Ferroelectrics 58, 1359 (2003).

  118. S. A. Prosandeev, I. P. Raevski and U. V. Waghmare, Diffusive phase transitions in ferroelectrics and antiferroelectrics, AIP Conference Proceedings, 677, 41 (2003).

  119. 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 BiFeO3 Multiferroic Thin Film Heterostructures, Science 299, 1719 (2003).

  120. 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).

  121. E. B. Tadmor, U. V. Waghmare, G. S. Smith and E. Kaxiras, Polarization Switching in PbTiO3: An ab initio Finite Element Simulation, Acta Materialia 50, 2989 - 3002 (2002).

  122. 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).

  123. 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).

  124. U. V. Waghmare, E. Kaxiras, V. Bulatov and M. S. Duesbery, 331 slip on {013} planes in molybdenum disilicide, Phil Mag. A. 79, 655 (1999).

  125. Ph. Ghosez, E. J. Cockayne, U. V. Waghmare and K. M. Rabe, Lattice Dynamics of BaTiO3, PbTiO3 and PbZrO3: A Comparative First-Principles Study, Phys. Rev. B 60, 836 (1999).

  126. A. van de Walle, G. Ceder and U. V. Waghmare, First-principles computation of the vibrational entropy of ordered and disordered Ni3Al, Phys. Rev. Lett. 80, 4911 (1998).

  127. M. Chen, U. V. Waghmare, C. M. Friend and E. Kaxiras, A density functional study of clean and hydrogen-covered a-MoO3(010): Electronic structure and surface relaxation, J. Chem. Phys. 109, 6854 (1998).

  128. 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).

  129. U. V. Waghmare and K. M. Rabe, Ab initio statistical mechanics of ferroelectric phase tTransition in PbTiO3, Phys. Rev. B 55, 6161 (1997).

  130. U. V. Waghmare and K. M. Rabe, Lattic Instabilities, anharmonicity and phase transitions in PbZrO3, Ferroelectrics 194, 135 (1997).

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