Ab initio Study of Valley Line on a Total-Energy Surface for Zone-Center Distortions of Ferroelectric Perovskite Oxides BaTiO3 and PbTiO3

Simple item page
dc.creatorNishimatsu, Takeshi
dc.creatorHashimoto, Takatoshi
dc.creatorMizuseki, Hiroshi
dc.creatorKawazoe, Yoshiyuki
dc.creatorSasaki, Atsushi
dc.creatorIkeda, Yoshiaki
dc.date2004-03-24
dc.date.accessioned2026-07-07T06:24:19Z
dc.date.available2026-07-07T06:24:19Z
dc.descriptionAn ab initio structure optimization technique is newly developed to determine the valley line on a total-energy surface for zone-center distortions of ferroelectric perovskite oxides and is applied to barium titanate BaTiO3 and lead titanate PbTiO3. The proposed technique is an improvement over King-Smith and Vanderbilt's scheme [Phys. Rev. B 49, p.5828 (1994)] of evaluating total energy as a function of the amplitude of atomic displacements. The results of numerical calculations show that total energy can be expressed as a fourth-order function of the amplitude of atomic displacements in BaTiO3 but not in PbTiO3.
dc.description4 pages, 5 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0403603
dc.identifierhttp://arxiv.org/abs/cond-mat/0403603
dc.identifierJpn. J. Appl. Phys. vol.43 (2004), pp.6785--6792
dc.identifierdoi:10.1143/JJAP.43.6785
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/96506
dc.subjectMaterials Science
dc.titleAb initio Study of Valley Line on a Total-Energy Surface for Zone-Center Distortions of Ferroelectric Perovskite Oxides BaTiO3 and PbTiO3
dc.typetext

Files

Collections

arXiv