Physics – Condensed Matter – Materials Science
Scientific paper
2004-03-24
Jpn. J. Appl. Phys. vol.43 (2004), pp.6785--6792
Physics
Condensed Matter
Materials Science
4 pages, 5 figures
Scientific paper
10.1143/JJAP.43.6785
An 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.
Hashimoto Takatoshi
Ikeda Yoshiaki
Kawazoe Yoshiyuki
Mizuseki Hiroshi
Nishimatsu Takeshi
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