Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method

被引：0

作者：

B. T. Cong

P. N. A. Huy

P. K. Schelling

J. W. Halley

机构：

[1] Hanoi University of Science,Faculty of Physics

[2] Argonne National Laboratory,School for Physics and Astronomy

[3] University of Minnesota,undefined

来源：

Bulletin of Materials Science | 2003年 / 26卷

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摘要：

We present results of numerical computation on some characteristics of BaTiO3 such as total energy, lattice constant, density of states, band structure etc using self-consistent tight binding method. Besides strong Ti-O bond between 3don titanium and 2porbital on oxygen states, we also include weak hybridization between the Ba 6sand O 2ptates. The results are compared with those of other more sophisticated methods.

引用

页码：155 / 158

页数：3

共 37 条

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