First-principles based modelling of ferroelectrics

David Vanderbilt1
1Department of Physics and Astronomy, Rutgers University, 136 Frelinghuysen Road, Piscataway, NJ 08855-0849, USA

Tài liệu tham khảo

Mitsui, 1976 Lines, 1977 1984 Kohn, 1965, Self-consistent equations including exchange and correlation effects, Phys Rev A, 140, 1133, 10.1103/PhysRev.140.A1133 Cohen, 1990, Lattice dynamics and origin of ferroelectricity in BaTiO3: linearized augmented plane wave total energy calculations, Phys Rev B, 42, 6416, 10.1103/PhysRevB.42.6416 Cohen, 1992, Origin of ferroelectricity in oxide ferroelectrics and the difference in ferroelectric behavior of BaTiO3 and PbTiO3, Nature, 358, 136, 10.1038/358136a0 Singh, 1992, First principles analysis of vibrational modes in KNbO3, Ferroelectrics, 136, 95, 10.1080/00150199208016069 Cohen, 1992, Electronic structure studies of the differences in ferroelectric behavior of BaTiO3 and PbTiO3, Ferroelectrics, 136, 65, 10.1080/00150199208016067 Resta, 1993, Towards a quantum theory of polarization in ferroelectrics: The case of KNbO3, Phys Rev Lett, 70, 1010, 10.1103/PhysRevLett.70.1010 Posternak, 1994, Role of covalent bonding in the polarization of perovskite oxides: the case of KNbO3, Phys Rev B, 50, 8911, 10.1103/PhysRevB.50.8911 Singh, 1996, Stability and phonons in KTaO3, Phys Rev B, 53, 176, 10.1103/PhysRevB.53.176 Singh, 1997, Density functional studies of PbZrO3,KTaO3 and KNbO3, Ferroelectrics, 194, 299, 10.1080/00150199708016101 Inbar, 1997, Origin of ferroelectricity in LiNbO3 and LiTaO3, Ferroelectrics, 194, 83, 10.1080/00150199708016084 King-Smith, 1992, A first-principles pseudopotential investigation of ferroelectricity in BaTiO3, Ferroelectrics, 136, 85, 10.1080/00150199208016068 King-Smith, 1994, First principles investigation of ferroelectricity in perovskite compounds, Phys Rev B, 42, 5828, 10.1103/PhysRevB.49.5828 García, 1996, First-principles study of stability and vibrational properties of tetragonal PbTiO3, Phys Rev B, 54, 3817, 10.1103/PhysRevB.54.3817 Postnikov, 1993, Ferroelectric structure of KNbO3 and KTaO3 from first-principles, Phys Rev B, 48, 5910, 10.1103/PhysRevB.48.5910 Postnikov, 1994, Phonon properties of KNbO3 and KTaO3 from first-principles calculations, Phys Rev B, 50, 758, 10.1103/PhysRevB.50.758 Postnikov, 1994, Gamma phonons and microscopic structure of orthorombic KNbO3 from first-principles calculations, Phys Rev B, 50, 16403, 10.1103/PhysRevB.50.16403 Postnikov, 1997, Refined geometry and frozen phonons in KNbO3, Ferroelectrics, 194, 69, 10.1080/00150199708016083 Boyer, 1997, Application of a Kohn-Sham-like formulation of the self-consistent atomic deformation model, Ferroelectrics, 194, 173, 10.1080/00150199708016091 Corà, 1996, An ab-initio Hartree-Fock study of the cubic and tetragonal phases of bulk tungsten trioxide WO3, J Am Chem Soc, 118, 12174, 10.1021/ja961514u Dall'Olio, 1997, Spontaneous polarization as a Berry phase of the Hartree-Fock wavefunction: the case of KNbO3, Phys Rev B, 10.1103/PhysRevB.56.10105 Baroni, 1987, Green's-function approach to linear response in solids, Phys Rev Lett, 58, 1861, 10.1103/PhysRevLett.58.1861 King-Smith, 1993, Theory of polarization of crystalline solids, Phys Rev B, 47, 1651, 10.1103/PhysRevB.47.1651 Zhong, 1994, Giant LOTO splittings in perovskite ferroelectrics, Phys Rev Lett, 72, 3618, 10.1103/PhysRevLett.72.3618 Ghosez, 1994, First principle calculations of dielectric and effective charge tensors in BaTiO3, Ferroelectrics, 153, 91, 10.1080/00150199408016548 Ghosez, 1995, Born effective charges of BaTiO3: band by band decomposition and sensitivity to structural features, Phys Rev B, 51, 6765, 10.1103/PhysRevB.51.6765 Detraux, 1997, Giant Born effective charges in WO3, Phys Rev B, 56, 983, 10.1103/PhysRevB.56.983 Resta, 1995, Quantum mechanism of polarization in perovskites, Ferroelectrics, 164, 153, 10.1080/00150199508221837 Wang, 1996, Polarization dependence of Born effective charge and dielectric constant in KNbO3, Phys Rev B, 54, 11161, 10.1103/PhysRevB.54.11161 Wang, 1997, Born effective charges, dielectric constants, and lattice dynamics of KNbO3, Ferroelectrics, 194, 97, 10.1080/00150199708016085 Ghosez, 1996, Coulomb interaction and ferroelectric instability of BaTiO3, Europhys Lett, 33, 713, 10.1209/epl/i1996-00404-8 Ghosez, 1996, Role of the Coulomb interaction on the ferroelectric instability of BaTiO3, Ferroelectrics, 186, 73, 10.1080/00150199608218036 Resta, 1995, Mandy-body effects on polarization and dynamical charges in a partly covalent polar insulator, Phys Rev Lett, 74, 4738, 10.1103/PhysRevLett.74.4738 Resta, 1997, Role of covalence and of correlation in the dielectric polarization of oxides, Ferroelectrics, 194, 1, 10.1080/00150199708016078 Yu, 1994, Linear response calculations of lattice dynamics within the linearized augmented plane wave method, Phys Rev B, 49, 4467, 10.1103/PhysRevB.49.4467 Yu, 1995, First-principles determination of chain-structure instability in KNbO3, Phys Rev Lett, 74, 4067, 10.1103/PhysRevLett.74.4067 Yu, 1995, Lattice dynamics of ferroelectrics using the LAPW linear response method: application to KNbO3, Ferroelectrics, 164, 161, 10.1080/00150199508221838 Krakauer, 1996, Wavevector dependent instabilities in KNbO3, J Phys Chem Solids, 57, 1409, 10.1016/0022-3697(96)00006-6 Ghosez, 1997, Lattice dynamics and ferroelectric instability of BaTiO3, Ferroelectrics, 194, 39, 10.1080/00150199708016081 Ghosez, 1997, Ab initio phonon dispersion curves and interatomic force constants of BaTiO3 Waghmare, 1996 LaSota, 1997, Ab initio linear response study of SrTiO3, Ferroelectrics, 194, 109, 10.1080/00150199708016086 Rabe, 1992, First-principles model Hamiltonians for ferroelectric phase transitions, Ferroelectrics, 136, 147, 10.1080/00150199208016074 Rabe, 1995, Localized basis for effective lattice Hamiltonians: lattice Wannier functions, Phys Rev B, 52, 13236, 10.1103/PhysRevB.52.13236 Zhong, 1994, Phase transitions in BaTiO3 from first principles, Phys Rev Lett, 73, 1861, 10.1103/PhysRevLett.73.1861 Zhong, 1995, First-principles theory of ferroelectric phase transitions for perovskite compounds: the case of BaTiO3, Phys Rev B, 52, 6301, 10.1103/PhysRevB.52.6301 Zhong, 1995, Competing structural instabilities in cubic perovskites, Phys Rev Lett, 74, 2587, 10.1103/PhysRevLett.74.2587 Vanderbilt, 1997, First-principles theory of structural phase transitions for perovskites: Competing instabilities Waghmare, 1997, Lattice instabilities, anharmonicity and phase transitions in PbZrO3 from first principles, Ferroelectrics, 194, 135, 10.1080/00150199708016088 Waghmare, 1997, Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO3, Phys Rev B, 55, 6161, 10.1103/PhysRevB.55.6161 Krakauer, 1997, Precursor structures in ferroelectrics from first principles calculations Rabe, 1996, Strain coupling in the PbTiO3 ferroelectric transition, Phil Trans Roy Soc Lond A, 354, 2897, 10.1098/rsta.1996.0134 Zhong, 1996, Effect of quantum fluctuations on structural phase transitions in SrTiO3 and BaTiO3, Phys Rev B, 53, 5047, 10.1103/PhysRevB.53.5047 Saghi-Szabo, 1997, First principles study of piezoelectricity in tetragonal PbTiO3 Burton, 1997, Cation ordering in some ABO3 perovskites, Ferroelectrics, 194, 187, 10.1080/00150199708016092 Saghi-Szabo, 1997, Long range order effects in PbZr12Ti12O3, Ferroelectrics, 194, 287, 10.1080/00150199708016100 Padilla, 1996, First-principles investigation of 180° domain walls in BaTiO3, Phys Rev B, 53, R5969, 10.1103/PhysRevB.53.R5969 Cohen, 1996, Periodic slab LAWP computations for ferroelectric BaTiO3, J Phys Chem Solids, 57, 1393, 10.1016/0022-3697(96)00003-0 Cohen, 1997, Surface effects in ferroelectrics: periodic slab computations for BaTiO3, Ferroelectrics, 194, 323, 10.1080/00150199708016102 Padilla, 1997, Ab-initio study of BaTiO3 surfaces, Phys B, 56, 1625