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An ab initio structure optimization technique is newly developed to determinethe valley line on a total-energy surface for zone-center distortions offerroelectric perovskite oxides and is applied to barium titanate BaTiO3 andlead titanate PbTiO3. The proposed technique is an improvement over King-Smithand Vanderbilt's scheme [Phys. Rev. B 49, p.5828 (1994)] of evaluating totalenergy as a function of the amplitude of atomic displacements. The results ofnumerical calculations show that total energy can be expressed as afourth-order function of the amplitude of atomic displacements in BaTiO3 butnot in PbTiO3.Comment: 4 pages, 5 figure

Ab initio Determination of Total-Energy Surfaces for Distortions of Ferroelectric Perovskite Oxides