First principle calculation of structural, elastic and electronic properties of XHfO3 (X = Ba, Sr)

被引：28
作者：
Yu, Xiao [1 ]
Luo, Xiao-Guang
Chen, Gui-Feng
Shen, Jun
Li, Yang-Xian
机构：
[1] Hebei Univ Technol, Sch Mat Sci & Engn, Tianjin 300130, Peoples R China
[2] Yanshan Univ, Coll Mat Sci & Engn, Qinhuangdao 066004, Peoples R China
来源：
ACTA PHYSICA SINICA | 2007年 / 56卷 / 09期
关键词：
first principle; perovskite structure; bulk modulus; valence-bond;
D O I：
10.7498/aps.56.5366
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Perovskite-type BaHfO3 and SrHfO3 are studied using the first principle density functional method. The lattice parameters, elastic constants, bulk and shear moduli, density of states, band structures and charge densities of BaHfO3 and SrHfO3 are calculated after structural relaxation. The calculation results show that both BaHfO3 and SrHfO3 are indirect semiconductors with relatively higher bulk moduli. In the unit cell, the ionic bond is formed between Sr ( Ba) atom and HfO3, while the covalent bond is formed between Hf atom and O atom.
引用
收藏
页码：5366 / 5370
页数：5
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