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

Abstract

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.

4 pages, 5 figures

Cited by in corpus (3)

• First-principles accurate total-energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: consequences to structural transition temperatures
• Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO${}_3$ with a Semi-Empirical Effective Hamiltonian
• ab initio Study of Strain-Induced Ferroelectricity in SrTiO3