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Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides

  1. R. Waser, Nanoelectronics and Information Technology: Advanced Electronic Materials and Novel Devices (2003)
  2. J. F. Scott, Ferroelectric Memories (2000)
  3. K. M. Rabe, Modern Ferroelectrics (2007)
  4. Ph. Ghosez, Handbook of Theoretical and Computational Nanotechnology (2006)
  5. M. Zimmer, Fundamental Physics of Ferroelectrics 2002 (2002)
  6. Junquera Javier, Zimmer Magali, Ordejón Pablo, Ghosez Philippe, First-principles calculation of the band offset atBaO/BaTiO3andSrO/SrTiO3interfaces, 10.1103/physrevb.67.155327
  7. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  8. Wu Zhigang, Cohen R. E., Singh D. J., Comparing the weighted density approximation with the LDA and GGA for ground-state properties of ferroelectric perovskites, 10.1103/physrevb.70.104112
  9. Wu Zhigang, Cohen R. E., More accurate generalized gradient approximation for solids, 10.1103/physrevb.73.235116
  10. Gunnarsson O., Jonson M., Lundqvist B. I., Descriptions of exchange and correlation effects in inhomogeneous electron systems, 10.1103/physrevb.20.3136
  11. Singh David J., Density functional studies of PbZrO3, KTaO3and KNbO3, 10.1080/00150199708016101
  12. Martin Richard M., Electronic Structure : Basic Theory and Practical Methods, ISBN:9780511805769, 10.1017/cbo9780511805769
  13. Gonze X., Ghosez Ph., Godby R. W., Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field, 10.1103/physrevlett.74.4035
  14. Ghosez Ph., Gonze X., Godby R. W., Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems, 10.1103/physrevb.56.12811
  15. Hill Nicola A., Rabe Karin M., First-principles investigation of ferromagnetism and ferroelectricity in bismuth manganite, 10.1103/physrevb.59.8759
  16. Filippetti Alessio, Hill Nicola A., Coexistence of magnetism and ferroelectricity in perovskites, 10.1103/physrevb.65.195120
  17. Shishidou T, Mikamo N, Uratani Y, Ishii F, Oguchi T, First-principles study on the electronic structure of bismuth transition-metal oxides, 10.1088/0953-8984/16/48/026
  18. Becke Axel D., A new mixing of Hartree–Fock and local density‐functional theories, 10.1063/1.464304
  19. Becke Axel D., Density‐functional thermochemistry. III. The role of exact exchange, 10.1063/1.464913
  20. Dovesi Roberto, Orlando Roberto, Civalleri Bartolomeo, Roetti Carla, Saunders Victor R., Zicovich-Wilson Claudio M., CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals, 10.1524/zkri.220.5.571.65065
  21. Becke Axel D., Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing, 10.1063/1.470829
  22. M. Ernzerhof, Density Functional Theory (1996)
  23. Barone Vincenzo, Inclusion of Hartree-Fock exchange in the density functional approach. Benchmark computations for diatomic molecules containing H, B, C, N, O, and F atoms, 10.1016/0009-2614(94)00725-x
  24. Bauschlicher Charles W., A comparison of the accuracy of different functionals, 10.1016/0009-2614(95)01089-r
  25. Baker Jon, Andzelm Jan, Muir Max, Taylor Peter R., OH + H2 → H2O + H. The importance of ‘exact exchange’ in density functional theory, 10.1016/0009-2614(95)00299-j
  26. Tozer David J., A Kohn–Sham study of CH4, C6H6, and O3 using functionals incorporating exact exchange, 10.1063/1.471228
  27. Neumann Ralf, Handy Nicholas C., Investigations using the Becke95 correlation functional, 10.1016/s0009-2614(96)00181-9
  28. Dori Navit, Menon Mahesh, Kilian Lennart, Sokolowski Moritz, Kronik Leeor, Umbach Eberhard, Valence electronic structure of gas-phase 3,4,9,10-perylene tetracarboxylic acid dianhydride: Experiment and theory, 10.1103/physrevb.73.195208
  29. Riley Kevin E., Merz Kenneth M., Assessment of Density Functional Theory Methods for the Computation of Heats of Formation and Ionization Potentials of Systems Containing Third Row Transition Metals, 10.1021/jp0705931
  30. Martin Richard L., Illas Francesc, Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory, 10.1103/physrevlett.79.1539
  31. Bredow Thomas, Gerson Andrea R., Effect of exchange and correlation on bulk properties of MgO, NiO, and CoO, 10.1103/physrevb.61.5194
  32. Muscat J., Wander A., Harrison N.M., On the prediction of band gaps from hybrid functional theory, 10.1016/s0009-2614(01)00616-9
  33. Feng Xiaobing, Harrison N. M., Magnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchange, 10.1103/physrevb.70.092402
  34. F. Cora, Struct. Bonding (Berlin), 113, 171 (2004)
  35. Paier J., Marsman M., Hummer K., Kresse G., Gerber I. C., Ángyán J. G., Screened hybrid density functionals applied to solids, 10.1063/1.2187006
  36. Tran Fabien, Blaha Peter, Schwarz Karlheinz, Novák Pavel, Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides, 10.1103/physrevb.74.155108
  37. Paier Joachim, Marsman Martijn, Kresse Georg, Why does the B3LYP hybrid functional fail for metals?, 10.1063/1.2747249
  38. Gerber Iann C., Ángyán János G., Marsman Martijn, Kresse Georg, Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids, 10.1063/1.2759209
  39. Ruiz Eliseo, Llunell Miquel, Alemany Pere, Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets, 10.1016/s0022-4596(03)00238-x
  40. Franchini C., Bayer V., Podloucky R., Paier J., Kresse G., Density functional theory study of MnO by a hybrid functional approach, 10.1103/physrevb.72.045132
  41. Grau-Crespo Ricardo, Corà Furio, Sokol Alexey A., de Leeuw Nora H., Catlow C. Richard A., Electronic structure and magnetic coupling inFeSbO4: A DFT study using hybrid functionals andGGA+Umethods, 10.1103/physrevb.73.035116
  42. Franchini C., Podloucky R., Paier J., Marsman M., Kresse G., Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations, 10.1103/physrevb.75.195128
  43. Piskunov S, Heifets E, Eglitis R.I, Borstel G, Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study, 10.1016/j.commatsci.2003.08.036
  44. Harris J, Jones R O, The surface energy of a bounded electron gas, 10.1088/0305-4608/4/8/013
  45. Gunnarsson O., Lundqvist B. I., Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism, 10.1103/physrevb.13.4274
  46. Langreth David C., Perdew John P., Exchange-correlation energy of a metallic surface: Wave-vector analysis, 10.1103/physrevb.15.2884
  47. Harris J., Adiabatic-connection approach to Kohn-Sham theory, 10.1103/physreva.29.1648
  48. Becke A. D., Correlation energy of an inhomogeneous electron gas: A coordinate‐space model, 10.1063/1.454274
  49. Levy Mel, March Norman H., Handy Nicholas C., On the adiabatic connection method, and scaling of electron–electron interactions in the Thomas–Fermi limit, 10.1063/1.470954
  50. Becke A. D., Density-functional exchange-energy approximation with correct asymptotic behavior, 10.1103/physreva.38.3098
  51. J. P. Perdew, Electronic Structure of Solids (1991)
  52. Perdew John P., Chevary J. A., Vosko S. H., Jackson Koblar A., Pederson Mark R., Singh D. J., Fiolhais Carlos, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, 10.1103/physrevb.46.6671
  53. Lee Chengteh, Yang Weitao, Parr Robert G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, 10.1103/physrevb.37.785
  54. Perdew John P., Ernzerhof Matthias, Burke Kieron, Rationale for mixing exact exchange with density functional approximations, 10.1063/1.472933
  55. Dirac P. A. M., Note on Exchange Phenomena in the Thomas Atom, 10.1017/s0305004100016108
  56. Vosko S. H., Wilk L., Nusair M., Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, 10.1139/p80-159
  57. Catti M, Pavese A, Saunders V R, Elastic constants and electronic structure of fluorite (CaF2): an ab initio Hartree-Fock study, 10.1088/0953-8984/3/23/004
  58. Dovesi R., Roetti C., Freyria-Fava C., Prencipe M., Saunders V.R., On the elastic properties of lithium, sodium and potassium oxide. An ab initio study, 10.1016/0301-0104(91)87032-q
  59. Bredow Thomas, Lumey Marck-Willem, Dronskowski Richard, Schilling Heikko, Pickardt Joachim, Lerch Martin, Structure and Stability of TaON Polymorphs, 10.1002/zaac.200500407
  60. Hedin Lars, New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem, 10.1103/physrev.139.a796
  61. Hedin Lars, Lundqvist Stig, Effects of Electron-Electron and Electron-Phonon Interactions on the One-Electron States of Solids, Solid State Physics (1970) ISBN:9780126077230 p.1-181, 10.1016/s0081-1947(08)60615-3
  62. Gonze Xavier, A brief introduction to the ABINIT software package, 10.1524/zkri.220.5.558.65066
  63. Teter Michael, Additional condition for transferability in pseudopotentials, 10.1103/physrevb.48.5031
  64. Hybertsen Mark S., Louie Steven G., First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators, 10.1103/physrevlett.55.1418
  65. Hybertsen Mark S., Louie Steven G., Electron correlation and the band gap in ionic crystals, 10.1103/physrevb.32.7005
  66. Hybertsen Mark S., Louie Steven G., Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies, 10.1103/physrevb.34.5390
  67. Godby R. W., Schlüter M., Sham L. J., Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron, 10.1103/physrevlett.56.2415
  68. Godby R. W., Schlüter M., Sham L. J., Self-energy operators and exchange-correlation potentials in semiconductors, 10.1103/physrevb.37.10159
  69. Godby R. W., Needs R. J., Metal-insulator transition in Kohn-Sham theory and quasiparticle theory, 10.1103/physrevlett.62.1169
  70. Filippetti Alessio, Spaldin Nicola A., Strong-correlation effects in Born effective charges, 10.1103/physrevb.68.045111
  71. Wemple S. H., Polarization Fluctuations and the Optical-Absorption Edge in BaTiO3, 10.1103/physrevb.2.2679
  72. C. H. Peng, Ferroelectric Thin Films II (1992)
  73. Shirane G., Danner H., Pepinsky R., Neutron Diffraction Study of Orthorhombic BaTiO3, 10.1103/physrev.105.856
  74. Shirane G., Pepinsky R., Frazer B. C., X-ray and neutron diffraction study of ferroelectric PbTiO2, 10.1107/s0365110x56000309
  75. King-Smith R. D., Vanderbilt David, First-principles investigation of ferroelectricity in perovskite compounds, 10.1103/physrevb.49.5828
  76. Tinte S., Stachiotti M. G., Rodriguez C. O., Novikov D. L., Christensen N. E., Applications of the generalized gradient approximation to ferroelectric perovskites, 10.1103/physrevb.58.11959
  77. Hudson L. T., Kurtz R. L., Robey S. W., Temple D., Stockbauer R. L., Photoelectron spectroscopic study of the valence and core-level electronic structure ofBaTiO3, 10.1103/physrevb.47.1174
  78. Mabud S. A., Glazer A. M., Lattice parameters and birefringence in PbTiO3single crystals, 10.1107/s0021889879011754
  79. Ghosez Ph., Michenaud J.-P., Gonze X., Dynamical atomic charges: The case ofABO3compounds, 10.1103/physrevb.58.6224
  80. King-Smith R. D., Vanderbilt David, Theory of polarization of crystalline solids, 10.1103/physrevb.47.1651
  81. Vanderbilt David, King-Smith R. D., Electric polarization as a bulk quantity and its relation to surface charge, 10.1103/physrevb.48.4442
  82. Resta Raffaele, Macroscopic polarization in crystalline dielectrics: the geometric phase approach, 10.1103/revmodphys.66.899
  83. Wieder H. H., Electrical Behavior of Barium Titanatge Single Crystals at Low Temperatures, 10.1103/physrev.99.1161
  84. M. E. Lines, Principles and Applications of Ferroelectrics and Related Materials (1977)
  85. Zhong W., Vanderbilt David, Rabe K. M., Phase Transitions in BaTiO3from First Principles, 10.1103/physrevlett.73.1861
  86. Zhong W., Vanderbilt David, Rabe K. M., First-principles theory of ferroelectric phase transitions for perovskites: The case ofBaTiO3, 10.1103/physrevb.52.6301
  87. Waghmare U. V., Rabe K. M., Ab initio statistical mechanics of the ferroelectric phase transition inPbTiO3, 10.1103/physrevb.55.6161
  88. Nizam M, Bouteiller Y, Silvi B, Pisani C, Causa M, Dovesi R, A theoretical investigation of the electronic structure and some thermodynamic properties of β-PbF2, 10.1088/0022-3719/21/31/006
  89. Ferroelectrics and Related Substances (1969)
  90. van Benthem K., Elsässer C., French R. H., Bulk electronic structure of SrTiO3: Experiment and theory, 10.1063/1.1415766
  91. Yoshiasa Akira, Nakajima Kenji, Murai Kei-ichiro, Okube Maki, Anharmonic effective pair potentials in CaTiO3, SrTiO3and CaGeO3perovskite, 10.1107/s0909049500020689
  92. Ueda K, Yanagi H, Noshiro R, Hosono H, Kawazoe H, 10.1088/0953-8984/10/16/018
  93. Yamanaka Shinsuke, Fujikane Masaki, Hamaguchi Tsuyoshi, Muta Hiroaki, Oyama Taku, Matsuda Tetsushi, Kobayashi Shin-ichi, Kurosaki Ken, Thermophysical properties of BaZrO3 and BaCeO3, 10.1016/s0925-8388(03)00214-7
  94. Robertson John, Band offsets of wide-band-gap oxides and implications for future electronic devices, 10.1116/1.591472
  95. Sawaguchi Etsuro, Ferroelectricity versus Antiferroelectricity in the Solid Solutions of PbZrO3and PbTiO3, 10.1143/jpsj.8.615
  96. Smith A. J., Welch A. J. E., Some mixed metal oxides of perovskite structure, 10.1107/s0365110x60001540
  97. Lee Y. S., Lee J. S., Noh T. W., Byun Douck Young, Yoo Kwang Soo, Yamaura K., Takayama-Muromachi E., Systematic trends in the electronic structure parameters of the4dtransition-metal oxidesSrMO3(M=Zr,Mo, Ru, and Rh), 10.1103/physrevb.67.113101
  98. Adachi Masatoshi, Kawabata Akira, Piezoelectric Properties of Potassium Tantalate-Niobate Single Crystal, 10.1143/jjap.11.1855
  99. Frova A., Boddy P. J., Optical Field Effects and Band Structure of Some Perovskite-Type Ferroelectrics, 10.1103/physrev.153.606
  100. Jellison G. E., Paulauskas I., Boatner L. A., Singh D. J., Optical functions ofKTaO3as determined by spectroscopic ellipsometry and comparison with band structure calculations, 10.1103/physrevb.74.155130
  101. Zametin V. I., Absorption Edge Anomalies in Polar Semiconductors and Dielectrics at Phase Transitions, 10.1002/pssb.2221240222
  102. Luspin Y, Servoin J L, Gervais F, Soft mode spectroscopy in barium titanate, 10.1088/0022-3719/13/19/018
Bibliographic reference Bilc, D. I. ; Orlando, R. ; Shaltaf, Riad ; Rignanese, Gian-Marco ; Iniguez, Jorge ; et. al. Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides. In: Physical review B. Condensed matter and materials physics, Vol. 77, no. 16, p. 165107 (2008)
Permanent URL http://hdl.handle.net/2078.1/36623