Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects

Yuk, Simuck F.; Pitike, Krishna Chaitanya; Nakhmanson, Serge M.; Eisenbach, Markus; Li, Ying Wai; Cooper, Valentino R.

doi:10.1038/srep43482

Title: Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects

Journal Article · 02 March 2017 · Scientific Reports

DOI: https://doi.org/10.1038/srep43482 · OSTI ID:1346652

Yuk, Simuck F. ^[1]; Pitike, Krishna Chaitanya ^[2]; Nakhmanson, Serge M. ^[2]; Eisenbach, Markus ^[3]; Li, Ying Wai ^[3]; Cooper, Valentino R. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Univ. of Connecticut, Storrs, CT (United States). Department of Materials Science & Engineering, and Institute of Materials Science
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences

Using the van der Waals density functional with C09 exchange (vdW-DF-C09), which has been applied to describing a wide range of dispersion-bound systems, we explore the physical properties of prototypical ABO₃ bulk ferroelectric oxides. Surprisingly, vdW-DF-C09 provides a superior description of experimental values for lattice constants, polarization and bulk moduli, exhibiting similar accuracy to the modified Perdew-Burke-Erzenhoff functional which was designed specifically for bulk solids (PBEsol). The relative performance of vdW-DF-C09 is strongly linked to the form of the exchange enhancement factor which, like PBEsol, tends to behave like the gradient expansion approximation for small reduced gradients. These results suggest the general-purpose nature of the class of vdW-DF functionals, with particular consequences for predicting material functionality across dense and sparse matter regimes.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1346652

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Journal Issue: 43482 Vol. 7; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

References (115)

Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO3 Waghmare, U. V.; Rabe, K. M. arXiv https://doi.org/10.48550/arxiv.mtrl-th/9608001	text	January 1996
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
X-ray and neutron diffraction study of ferroelectric PbTiO ₂ Shirane, G.; Pepinsky, R.; Frazer, B. C. Acta Crystallographica, Vol. 9, Issue 2 https://doi.org/10.1107/S0365110X56000309	journal	February 1956
van der Waals forces in density functional theory: a review of the vdW-DF method Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho Reports on Progress in Physics, Vol. 78, Issue 6 https://doi.org/10.1088/0034-4885/78/6/066501	journal	May 2015
Nonmonotonic T C Trends in Bi-Based Ferroelectric Perovskite Solid Solutions Grinberg, Ilya; Rappe, Andrew M. Physical Review Letters, Vol. 98, Issue 3 https://doi.org/10.1103/PhysRevLett.98.037603	journal	January 2007
Atomic-level simulation of ferroelectricity in oxide materials Sepliarsky, M.; Asthagiri, A.; Phillpot, S. R. Current Opinion in Solid State and Materials Science, Vol. 9, Issue 3 https://doi.org/10.1016/j.cossms.2006.05.002	journal	June 2005
The equation of state of PbTiO ₃ up to 37 GPa: a synchrotron x-ray powder diffraction study Sani, A.; Hanfland, M.; Levy, D. Journal of Physics: Condensed Matter, Vol. 14, Issue 44 https://doi.org/10.1088/0953-8984/14/44/340	journal	October 2002
The Jahn–Teller Effect Bersuker, Isaac Cambridge University Press https://doi.org/10.1017/CBO9780511524769	book	January 2006
Applications of the generalized gradient approximation to ferroelectric perovskites Tinte, S.; Stachiotti, M. G.; Rodriguez, C. O. arXiv https://doi.org/10.48550/arxiv.cond-mat/9809379	text	January 1998
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional Berland, Kristian; Hyldgaard, Per Physical Review B, Vol. 89, Issue 3 https://doi.org/10.1103/PhysRevB.89.035412	journal	January 2014
(Bi _1/2 Na _1/2 )TiO ₃ -BaTiO ₃ System for Lead-Free Piezoelectric Ceramics Takenaka, Tadashi; Maruyama, Kei-ichi; Sakata, Koichiro Japanese Journal of Applied Physics, Vol. 30, Issue Part 1, No. 9B https://doi.org/10.1143/JJAP.30.2236	journal	September 1991
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G. Critical Reviews in Solid State and Materials Sciences, Vol. 39, Issue 1 https://doi.org/10.1080/10408436.2013.772503	journal	October 2013
Chemical accuracy for the van der Waals density functional Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/022201	journal	December 2009
Chemical accuracy for the van der Waals density functional Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/022201	journal	December 2009
Electronic structure studies of the differences in ferroelectric behavior of batio ₃ and PbTiO ₃ Cohen, Ronald E.; Krakauer, Henry Ferroelectrics, Vol. 136, Issue 1 https://doi.org/10.1080/00150199208016067	journal	November 1992
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schröder, E. Physical Review Letters, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevLett.92.246401	journal	June 2004
Spontaneous polarization as a Berry phase of the Hartree-Fock wave function: The case of KNbO 3 Dall’Olio, Sergio; Dovesi, Roberto; Resta, Raffaele Physical Review B, Vol. 56, Issue 16 https://doi.org/10.1103/physrevb.56.10105	journal	October 1997
(Na0.5K0.5)NbO3–LiTaO3 lead-free piezoelectric ceramics Guo, Yiping; Kakimoto, Ken-ichi; Ohsato, Hitoshi Materials Letters, Vol. 59, Issue 2-3 https://doi.org/10.1016/j.matlet.2004.07.057	journal	February 2005
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes Román-Pérez, Guillermo; Soler, José M. Physical Review Letters, Vol. 103, Issue 9 https://doi.org/10.1103/physrevlett.103.096102	journal	August 2009
Nonlocal van der Waals density functional: The simpler the better Vydrov, Oleg A.; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 133, Issue 24 https://doi.org/10.1063/1.3521275	journal	December 2010
Cubic-tetragonal-orthorhombic-rhombohedral ferroelectric transitions in perovskite potassium niobate: neutron powder profile refinement of the structures Hewat, A. W. Journal of Physics C: Solid State Physics, Vol. 6, Issue 16 https://doi.org/10.1088/0022-3719/6/16/010	journal	August 1973
Applications of the generalized gradient approximation to ferroelectric perovskites Tinte, S.; Stachiotti, M. G.; Rodriguez, C. O. Physical Review B, Vol. 58, Issue 18 https://doi.org/10.1103/PhysRevB.58.11959	journal	November 1998
Applications of the generalized gradient approximation to ferroelectric perovskites Tinte, S.; Stachiotti, M. G.; Rodriguez, C. O. arXiv https://doi.org/10.48550/arxiv.cond-mat/9809379	text	January 1998
Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides Bilc, D. I.; Orlando, R.; Shaltaf, R. arXiv https://doi.org/10.48550/arxiv.0805.0753	text	January 2008
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional Berland, Kristian; Hyldgaard, Per Physical Review B, Vol. 89, Issue 3 https://doi.org/10.1103/physrevb.89.035412	journal	January 2014
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. Computational Materials Science, Vol. 81 https://doi.org/10.1016/j.commatsci.2013.08.053	journal	January 2014
Crystal optical studies of spontaneous and precursor polarization in KNbO 3 Kleemann, W.; Schäfer, F. J.; Fontana, M. D. Physical Review B, Vol. 30, Issue 3 https://doi.org/10.1103/PhysRevB.30.1148	journal	August 1984
First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO 3 Zhong, W.; Vanderbilt, David; Rabe, K. M. Physical Review B, Vol. 52, Issue 9 https://doi.org/10.1103/PhysRevB.52.6301	journal	September 1995
Van der Waals Density Functional for Layered Structures Rydberg, H.; Dion, M.; Jacobson, N. Physical Review Letters, Vol. 91, Issue 12 https://doi.org/10.1103/physrevlett.91.126402	journal	September 2003
Neutron Diffraction Study of Orthorhombic BaTi O 3 Shirane, G.; Danner, H.; Pepinsky, R. Physical Review, Vol. 105, Issue 3 https://doi.org/10.1103/PhysRev.105.856	journal	February 1957
Ferroelectric soft mode and relaxation behavior in a molecular-dynamics simulation of KNbO 3 and KTaO 3 Sepliarsky, M.; Stachiotti, M. G.; Migoni, R. L. Physical Review B, Vol. 56, Issue 2 https://doi.org/10.1103/PhysRevB.56.566	journal	July 1997
Theory of polarization of crystalline solids King-Smith, R. D.; Vanderbilt, David Physical Review B, Vol. 47, Issue 3 https://doi.org/10.1103/PhysRevB.47.1651	journal	January 1993
SrTiO 3 and BaTiO 3 revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals Wahl, Roman; Vogtenhuber, Doris; Kresse, Georg Physical Review B, Vol. 78, Issue 10 https://doi.org/10.1103/PhysRevB.78.104116	journal	September 2008
Finite Elastic Strain of Cubic Crystals Birch, Francis Physical Review, Vol. 71, Issue 11 https://doi.org/10.1103/PhysRev.71.809	journal	June 1947
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals Lejaeghere, Kurt; Van Speybroeck, Veronique; Van Oost, Guido arXiv https://doi.org/10.48550/arxiv.1204.2733	text	January 2012
Compression of KNbO 3 up to 30 GPa: Transition sequence orthorhombic→tetragonal→cubic Gourdain, D.; Pruzan, Ph.; Besson, J. M. Physical Review B, Vol. 65, Issue 5 https://doi.org/10.1103/PhysRevB.65.054104	journal	January 2002
Lattice parameters and birefringence in PbTiO ₃ single crystals Mabud, S. A.; Glazer, A. M. Journal of Applied Crystallography, Vol. 12, Issue 1 https://doi.org/10.1107/S0021889879011754	journal	February 1979
Phase Transitions in BaTi O 3 from First Principles Zhong, W.; Vanderbilt, David; Rabe, K. M. Physical Review Letters, Vol. 73, Issue 13 https://doi.org/10.1103/PhysRevLett.73.1861	journal	September 1994
Higher-accuracy van der Waals density functional Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.081101	journal	August 2010
Recent development of the vibronic theory of ferroelectricity Bersuker, I. B. Ferroelectrics, Vol. 164, Issue 1 https://doi.org/10.1080/00150199508221831	journal	February 1995
Chemical accuracy for the van der Waals density functional Klimes, J.; Bowler, D. R.; Michaelides, A. arXiv https://doi.org/10.48550/arxiv.0910.0438	preprint	January 2009
First principles analysis of vibrational modes in KNbO ₃ Singh, D. J.; Boyer, L. L. Ferroelectrics, Vol. 136, Issue 1 https://doi.org/10.1080/00150199208016069	journal	November 1992
High-pressure effect on the ferroelectric-paraelectric transition in PbTiO3 Jabarov, S. G.; Kozlenko, D. P.; Kichanov, S. E. Physics of the Solid State, Vol. 53, Issue 11 https://doi.org/10.1134/S1063783411110102	journal	November 2011
Van der Waals density functional: An appropriate exchange functional Cooper, Valentino R. Physical Review B, Vol. 81, Issue 16 https://doi.org/10.1103/PhysRevB.81.161104	journal	April 2010
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Atomistic modelling of BaTiO ₃ based on first-principles calculations Tinte, S.; Stachiotti, M. G.; Sepliarsky, M. Journal of Physics: Condensed Matter, Vol. 11, Issue 48 https://doi.org/10.1088/0953-8984/11/48/325	journal	November 1999
Morphotropic phase boundary and electrical properties of K1−xNaxNbO3 lead-free ceramics Dai, Ye-Jing; Zhang, Xiao-Wen; Chen, Ke-Pi Applied Physics Letters, Vol. 94, Issue 4 https://doi.org/10.1063/1.3076105	journal	January 2009
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals Gharaee, Leili; Erhart, Paul; Hyldgaard, Per Physical Review B, Vol. 95, Issue 8 https://doi.org/10.1103/PhysRevB.95.085147	journal	February 2017
Thermodynamic theory of PbTiO ₃ Haun, M. J.; Furman, E.; Jang, S. J. Journal of Applied Physics, Vol. 62, Issue 8 https://doi.org/10.1063/1.339293	journal	October 1987
Structures of the ferroelectric phases of barium titanate Kwei, G. H.; Lawson, A. C.; Billinge, S. J. L. The Journal of Physical Chemistry, Vol. 97, Issue 10 https://doi.org/10.1021/j100112a043	journal	March 1993
Piezoelectric Properties of Lead Zirconate‐Lead Titanate Solid‐Solution Ceramics Jaffe, B.; Roth, R. S.; Marzullo, S. Journal of Applied Physics, Vol. 25, Issue 6 https://doi.org/10.1063/1.1721741	journal	June 1954
Recent development of the vibronic theory of ferroelectricity Bersuker, I. B. Ferroelectrics, Vol. 164, Issue 1 https://doi.org/10.1080/00150199508221831	journal	February 1995
Theory of Ferroelectrics: A vision for the next decade and beyond Cohen, Ronald E. Ferroelectricity: The Fundamentals Collection https://doi.org/10.1002/9783527618002.ch5	book	January 2005
Relationship between local structure and phase transitions of a disordered solid solution Grinberg, Ilya; Cooper, Valentino R.; Rappe, Andrew M. Nature, Vol. 419, Issue 6910 https://doi.org/10.1038/nature01115	journal	October 2002
Properties of piezoelectric ceramics in the solid-solution series lead titanate-lead zirconate-lead oxide: Tin oxide and lead titanate-lead hafnate Jaffe, B.; Roth, R. S.; Marzullo, S. Journal of Research of the National Bureau of Standards, Vol. 55, Issue 5 https://doi.org/10.6028/jres.055.028	journal	November 1955
Structure of rhombohedral ferroelectric barium titanate Hewat, A. W. Ferroelectrics, Vol. 6, Issue 1 https://doi.org/10.1080/00150197408243970	journal	January 1973
Lead-free piezoelectric ceramics: Alternatives for PZT? Shrout, Thomas R.; Zhang, Shujun Journal of Electroceramics, Vol. 19, Issue 1 https://doi.org/10.1007/s10832-007-9095-5	journal	March 2007
First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3 Zhong, W.; Vanderbilt, David; Rabe, K. M. arXiv https://doi.org/10.48550/arxiv.mtrl-th/9502004	text	January 1995
Dielectric Properties and Phase Transitions of NaNb O 3 and (Na,K)Nb O 3 Shirane, G.; Newnham, R.; Pepinsky, R. Physical Review, Vol. 96, Issue 3 https://doi.org/10.1103/PhysRev.96.581	journal	November 1954
Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides Bilc, D. I.; Orlando, R.; Shaltaf, R. Physical Review B, Vol. 77, Issue 16 https://doi.org/10.1103/PhysRevB.77.165107	journal	April 2008
Morphotropic phase boundary and electrical properties of K1−xNaxNbO3 lead-free ceramics Dai, Ye-Jing; Zhang, Xiao-Wen; Chen, Ke-Pi Applied Physics Letters, Vol. 94, Issue 4 https://doi.org/10.1063/1.3076105	journal	January 2009
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
(Na0.5K0.5)NbO3–LiTaO3 lead-free piezoelectric ceramics Guo, Yiping; Kakimoto, Ken-ichi; Ohsato, Hitoshi Materials Letters, Vol. 59, Issue 2-3 https://doi.org/10.1016/j.matlet.2004.07.057	journal	February 2005
Piezoelectric Properties of Pb(Mg1/3Nb2/3)O3-PbTiO3-PbZrO3 Solid Solution Ceramics Ouchi, Hiromu; Nagano, Katsuo; Hayakawa, Shigeru Journal of the American Ceramic Society, Vol. 48, Issue 12 https://doi.org/10.1111/j.1151-2916.1965.tb14694.x	journal	December 1965
Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid Lee, Kyuho; Kolb, Brian; Thonhauser, T. arXiv https://doi.org/10.48550/arxiv.1206.0060	text	January 2012
Structural phase transition and dynamical properties of PbTiO ₃ simulated by molecular dynamics Costa, S. C.; Pizani, P. S.; Rino, J. P. Journal of Physics: Condensed Matter, Vol. 17, Issue 37 https://doi.org/10.1088/0953-8984/17/37/013	journal	September 2005
Electron paramagnetic resonance of Fe3+ in orthorhombic KNbO3 Michel-Calendini, F. M.; Peltier, M.; Micheron, F. Solid State Communications, Vol. 33, Issue 1 https://doi.org/10.1016/0038-1098(80)90718-8	journal	January 1980
Wang-Landau Monte Carlo formalism applied to ferroelectrics Bin-Omran, S.; Kornev, Igor A.; Bellaiche, L. Physical Review B, Vol. 93, Issue 1 https://doi.org/10.1103/PhysRevB.93.014104	journal	January 2016
Theory of ferroelectrics: a vision for the next decade and beyond Cohen, R. E. Journal of Physics and Chemistry of Solids, Vol. 61, Issue 2 https://doi.org/10.1016/S0022-3697(99)00272-3	journal	February 2000
Finite-temperature properties of ( Ba , Sr ) Ti O 3 systems from atomistic simulations Walizer, Laura; Lisenkov, Sergey; Bellaiche, L. Physical Review B, Vol. 73, Issue 14 https://doi.org/10.1103/PhysRevB.73.144105	journal	April 2006
Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg Physical Review B, Vol. 76, Issue 2 https://doi.org/10.1103/PhysRevB.76.024309	journal	July 2007
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond Thonhauser, T.; Cooper, Valentino R.; Li, Shen Physical Review B, Vol. 76, Issue 12 https://doi.org/10.1103/PhysRevB.76.125112	journal	September 2007
Lead-free piezoelectric ceramics: Alternatives for PZT? Shrout, Thomas R.; Zhang, Shujun J. Journal of Electroceramics, Vol. 19, Issue 1 https://doi.org/10.1007/s10832-007-9047-0	journal	February 2007
Current status and prospects of lead-free piezoelectric ceramics Takenaka, Tadashi; Nagata, Hajime Journal of the European Ceramic Society, Vol. 25, Issue 12 https://doi.org/10.1016/j.jeurceramsoc.2005.03.125	journal	January 2005
Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties Wang, Yixiu; Jin, Shengyu; Wang, Qingxiao Nano-Micro Letters, Vol. 12, Issue 1 https://doi.org/10.1007/s40820-020-00493-3	journal	August 2020
Electron paramagnetic resonance of Fe3+ in orthorhombic KNbO3 Michel-Calendini, F. M.; Peltier, M.; Micheron, F. Solid State Communications, Vol. 33, Issue 1 https://doi.org/10.1016/0038-1098(80)90718-8	journal	January 1980
Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid Lee, Kyuho; Kolb, Brian; Thonhauser, T. Physical Review B, Vol. 86, Issue 10 https://doi.org/10.1103/PhysRevB.86.104102	journal	September 2012
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond Thonhauser, T.; Cooper, Valentino R.; Li, Shen arXiv https://doi.org/10.48550/arxiv.cond-mat/0703442	text	January 2007
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schroder, E. arXiv https://doi.org/10.48550/arxiv.cond-mat/0402105	text	January 2004
Local structure and macroscopic properties in Pb Mg 1 ∕ 3 Nb 2 ∕ 3 O 3 − Pb Ti O 3 and Pb Zn 1 ∕ 3 Nb 2 ∕ 3 O 3 − Pb Ti O 3 solid solutions Grinberg, Ilya; Rappe, Andrew M. Physical Review B, Vol. 70, Issue 22 https://doi.org/10.1103/PhysRevB.70.220101	journal	December 2004
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions Berland, Kristian; Arter, Calvin A.; Cooper, Valentino R. The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4871731	journal	May 2014
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Spontaneous polarization as a Berry phase of the Hartree-Fock wave function: The case of KNbO 3 Dall’Olio, Sergio; Dovesi, Roberto; Resta, Raffaele Physical Review B, Vol. 56, Issue 16 https://doi.org/10.1103/PhysRevB.56.10105	journal	October 1997
van der Waals forces in density functional theory: a review of the vdW-DF method Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho Reports on Progress in Physics, Vol. 78, Issue 6 https://doi.org/10.1088/0034-4885/78/6/066501	journal	May 2015
Energy dispersive X-ray diffraction study of KNbO 3 up to 19 GPa at room temperature Chervin, J. C.; Itié, J. P.; Gourdain, D. Solid State Communications, Vol. 110, Issue 5 https://doi.org/10.1016/S0038-1098(99)00073-3	journal	April 1999
Lattice dynamics and origin of ferroelectricity in BaTiO 3 : Linearized-augmented-plane-wave total-energy calculations Cohen, R. E.; Krakauer, H. Physical Review B, Vol. 42, Issue 10 https://doi.org/10.1103/PhysRevB.42.6416	journal	October 1990
Comment on “Generalized Gradient Approximation Made Simple” Zhang, Yingkai; Yang, Weitao Physical Review Letters, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevLett.80.890	journal	January 1998
Nonmonotonic T C Trends in Bi-Based Ferroelectric Perovskite Solid Solutions Grinberg, Ilya; Rappe, Andrew M. Physical Review Letters, Vol. 98, Issue 3 https://doi.org/10.1103/physrevlett.98.037603	journal	January 2007
Reproducibility in density functional theory calculations of solids Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T. Science, Vol. 351, Issue 6280 https://doi.org/10.1126/science.aad3000	journal	March 2016
First-principles investigation of ferroelectricity in perovskite compounds King-Smith, R. D.; Vanderbilt, David Physical Review B, Vol. 49, Issue 9 https://doi.org/10.1103/PhysRevB.49.5828	journal	March 1994
Relationship between local structure and phase transitions of a disordered solid solution Grinberg, Ilya; Cooper, Valentino R.; Rappe, Andrew M. Nature, Vol. 419, Issue 6910 https://doi.org/10.1038/nature01115	journal	October 2002
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Nonlocal van der Waals density functional: The simpler the better Vydrov, Oleg A.; Van Voorhis, Troy arXiv https://doi.org/10.48550/arxiv.1009.1421	text	January 2010
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions Berland, Kristian; Arter, Calvin A.; Cooper, Valentino R. arXiv https://doi.org/10.48550/arxiv.1403.0797	text	January 2014
Quantitative analysis of the first-principles effective Hamiltonian approach to ferroelectric perovskites Tinte, Silvia; Íñiguez, Jorge; Rabe, Karin M. Physical Review B, Vol. 67, Issue 6 https://doi.org/10.1103/PhysRevB.67.064106	journal	February 2003
An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional Berland, Kristian; Hyldgaard, Per arXiv https://doi.org/10.48550/arxiv.1309.1756	text	January 2013
Elasticity of CaTiO3, SrTiO3 and BaTiO3 perovskites up to 3.0 Gpa: the effect of crystallographic structure Fischer, GeorgeJ.; Wang, Zichao; Karato, Shun-ichiro Physics and Chemistry of Minerals, Vol. 20, Issue 2 https://doi.org/10.1007/BF00207202	journal	July 1993
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos arXiv https://doi.org/10.48550/arxiv.1102.1358	text	January 2011
Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO 3 Waghmare, U. V.; Rabe, K. M. Physical Review B, Vol. 55, Issue 10 https://doi.org/10.1103/PhysRevB.55.6161	journal	March 1997
Origin of ferroelectricity in perovskite oxides Cohen, Ronald E. Nature, Vol. 358, Issue 6382 https://doi.org/10.1038/358136a0	journal	July 1992
First-principles based modelling of ferroelectrics Vanderbilt, David Current Opinion in Solid State and Materials Science, Vol. 2, Issue 6 https://doi.org/10.1016/S1359-0286(97)80013-7	journal	December 1997
Quantitative analysis of the first-principles effective-Hamiltonian approach to ferroelectric perovskites Tinte, Silvia; Iniguez, Jorge; Rabe, Karin M. arXiv https://doi.org/10.48550/arxiv.cond-mat/0210496	text	January 2002
Properties of piezoelectric ceramics in the solid-solution series lead titanate-lead zirconate-lead oxide: Tin oxide and lead titanate-lead hafnate Jaffe, B.; Roth, R. S.; Marzullo, S. Journal of Research of the National Bureau of Standards, Vol. 55, Issue 5 https://doi.org/10.6028/jres.055.028	journal	November 1955
Theory of ferroelectrics: A vision for the next decade and beyond Cohen, Ronald E. arXiv https://doi.org/10.48550/arxiv.cond-mat/9904268	preprint	January 1999
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
Van der Waals Density Functional for Layered Structures Rydberg, H.; Dion, M.; Jacobson, N. Physical Review Letters, Vol. 91, Issue 12 https://doi.org/10.1103/PhysRevLett.91.126402	journal	September 2003
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. arXiv https://doi.org/10.48550/arxiv.1305.5973	text	January 2013
More accurate generalized gradient approximation for solids Wu, Zhigang; Cohen, R. E. Physical Review B, Vol. 73, Issue 23 https://doi.org/10.1103/PhysRevB.73.235116	journal	June 2006
Ferroelectric phase transitions and dynamical behavior in KNbO3/KTaO3 superlattices by molecular-dynamics simulation Sepliarsky, M.; Phillpot, S. R.; Stachiotti, M. G. Journal of Applied Physics, Vol. 91, Issue 5 https://doi.org/10.1063/1.1435826	journal	March 2002
Development of a bond-valence molecular-dynamics model for complex oxides Shin, Young-Han; Cooper, Valentino R.; Grinberg, Ilya Physical Review B, Vol. 71, Issue 5 https://doi.org/10.1103/PhysRevB.71.054104	journal	February 2005
Local density and generalized gradient approximation studies of KNbO3 and BaTiO3 Singh, David J. Ferroelectrics, Vol. 164, Issue 1 https://doi.org/10.1080/00150199508221836	journal	February 1995
Electrical Behavior of Barium Titanatge Single Crystals at Low Temperatures Wieder, H. H. Physical Review, Vol. 99, Issue 4 https://doi.org/10.1103/PhysRev.99.1161	journal	August 1955
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes Román-Pérez, Guillermo; Soler, José M. Physical Review Letters, Vol. 103, Issue 9 https://doi.org/10.1103/PhysRevLett.103.096102	journal	August 2009

Cited By (13)

Cubic and tetragonal perovskites from the random phase approximation Jia, Fanhao; Kresse, Georg; Franchini, Cesare Physical Review Materials, Vol. 3, Issue 10 https://doi.org/10.1103/physrevmaterials.3.103801	journal	October 2019
Non-monotonic thickness dependence of Curie temperature and ferroelectricity in two-dimensional SnTe film Yang, Chao; Liu, Yanyu; Tang, Gang Applied Physics Letters, Vol. 113, Issue 8 https://doi.org/10.1063/1.5040671	journal	August 2018
Predicting displacements of octahedral cations in ferroelectric perovskites using machine learning Balachandran, Prasanna V.; Shearman, Toby; Theiler, James Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 73, Issue 5 https://doi.org/10.1107/s2052520617011945	journal	September 2017
Non-monotonic thickness dependence of Curie temperature and ferroelectricity in Two-dimensional SnTe film Yang, Chao; Liu, Yanyu; Tang, Gang arXiv https://doi.org/10.48550/arxiv.1805.07041	text	January 2018
Towards photoferroic materials by design: recent progress and perspectives Castelli, Ivano E.; Olsen, Thomas; Chen, Yunzhong Journal of Physics: Energy, Vol. 2, Issue 1 https://doi.org/10.1088/2515-7655/ab428c	journal	November 2019
van der Waals density functional with corrected C 6 coefficients Berland, K.; Chakraborty, D.; Thonhauser, T. Physical Review B, Vol. 99, Issue 19 https://doi.org/10.1103/physrevb.99.195418	journal	May 2019
Property control from polyhedral connectivity in A B O 3 oxides Wagner, Nicholas; Seshadri, Ram; Rondinelli, James M. Physical Review B, Vol. 100, Issue 6 https://doi.org/10.1103/physrevb.100.064101	journal	August 2019
Low-dimensional emissive states in non-stoichiometric methylammonium lead halide perovskites Freestone, Benjamin G.; Smith, Joel A.; Piana, Giacomo Journal of Materials Chemistry A, Vol. 7, Issue 18 https://doi.org/10.1039/c8ta12184b	journal	January 2019
Towards Photoferroic Materials by Design: Recent Progresses and Perspective Castelli, Ivano E.; Olsen, Thomas; Chen, Yunzhong arXiv https://doi.org/10.48550/arxiv.1906.04490	text	January 2019
Landau–Devonshire thermodynamic potentials for displacive perovskite ferroelectrics from first principles Pitike, Krishna Chaitanya; Khakpash, Nasser; Mangeri, John Journal of Materials Science, Vol. 54, Issue 11 https://doi.org/10.1007/s10853-019-03439-2	journal	February 2019
Strain engineering of ferroelectric KNbO ₃ for bulk photovoltaic applications: an insight from density functional theory calculations Tiwari, Rajender Prasad; Birajdar, Balaji; Ghosh, Ram Krishna Journal of Physics: Condensed Matter, Vol. 31, Issue 50 https://doi.org/10.1088/1361-648x/ab4019	journal	September 2019
Local inversion symmetry breaking and spin-phonon coupling in the perovskite GdCrO 3 Mahana, Sudipta; Rakshit, Bipul; Basu, Raktima Physical Review B, Vol. 96, Issue 10 https://doi.org/10.1103/physrevb.96.104106	journal	September 2017
Evidence for existence of functional monoclinic phase in sodium niobate based solid solution by powder neutron diffraction Mishra, S. K.; Jauhari, Mrinal; Mittal, R. Applied Physics Letters, Vol. 112, Issue 18 https://doi.org/10.1063/1.5023176	journal	April 2018

Similar Records

From Molecules to Solids: A vdW-DF-C09 Case Study of the Mercury Dihalides

Journal Article · 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1807277

Cooper, Valentino R.; Krogel, Jaron T.; Donald, Kelling J.

Perspectives on van der Waals Density Functionals: The Case of TiS₂

Journal Article · 2020 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1810017

Krogel, Jaron T.; Yuk, Simuck F.; Kent, Paul C.; +1 more

Putting error bars on density functional theory dataset

Dataset · 2024 · OSTI ID:2404285

Yuk, Simuck; Sargin, Irmak; Meyer, Noah; +3 more

Related Subjects

36 MATERIALS SCIENCE
Density functional theory
Ferroelectrics and multiferroics

Title: Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects

Citation Formats

References (115)

Cited By (13)

Similar Records

Related Subjects