Hartree-Fock studies of surface properties of BaTiO3

被引:60
作者
Fu, L [1 ]
Yaschenko, E
Resca, L
Resta, R
机构
[1] Catholic Univ Amer, Dept Phys, Washington, DC 20064 USA
[2] Ist Nazl Fis Nucl, I-34014 Trieste, Italy
[3] Univ Trieste, Dipartimento Fis Teor, I-34014 Trieste, Italy
关键词
D O I
10.1103/PhysRevB.60.2697
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We study several surface properties of BaTiO3: namely, the surface charge, surface energy, and surface dynamical charges, within an ab initio Hartree-Fock scheme. We use both genuinely isolated slabs and periodically repeated slabs, with different terminations. We report these properties as functions of the thickness and termination of the slabs. The ability to deal with genuinely isolated slabs is a virtue of the localized-basis implementation that we adopt. In particular, the slab surface charge provides a value for the spontaneous polarization in excellent agreement with the calculation of the latter as a Berry phase, and with experiment as well. On the other hand, we find that when periodically repeated slabs are used, the interactions among slabs and the fictitious field imposed by the periodic boundary conditions can significantly affect the accuracy of the calculations, even at quite large vacuum separations. [S0163-1829(99)12727-9].
引用
收藏
页码:2697 / 2703
页数:7
相关论文
共 21 条