Calculation of electronic structure and electronic density of dielectric BaTiO3

被引：0

作者：

Salehi, H ^{[1
]}

Hosseini, SM ^{[1
]}

Shahtahmasebi, N ^{[1
]}

机构：

[1] Shahid Chamran Univ, Dept Phys, Ahvaz, Iran

来源：

PROCEEDINGS OF THE 7TH INTERNATIONAL CONFERENCE ON PROPERTIES AND APPLICATIONS OF DIELECTRIC MATERIALS, VOLS 1-3 | 2003年

关键词：

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The electronic structure and electron density, in tetragonal crystal BaTiO3 are studied using full potential-linearized augmented plane wave method in the framework density functional theory with the generalized gradient approximation. The results show a direct band gap of 2.3eV at the F point in the Brillouin zone. The electron density distribution indicated that the bond between Ba and TiO3 is often ionic and bond between Ti and O is covalent.

引用

页码：714 / 717

页数：4

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