凝聚态物理
带隙
衰减系数
摩尔吸收率
电子能带结构
折射率
平面波
物理
直接和间接带隙
钙钛矿(结构)
电子结构
晶格常数
弹性能
光学
衍射
化学
热力学
结晶学
作者
A. Bouhemadou,Farida Djabi,R. Khenata
出处
期刊:Physics Letters A
日期:2008-06-01
卷期号:372 (24): 4527-4531
被引量:63
标识
DOI:10.1016/j.physleta.2008.04.015
摘要
First principles study of structural, elastic, electronic and optical properties of the cubic perovskite-type BaHfO3 has been reported using the pseudo-potential plane wave method within the local density approximation. The calculated equilibrium lattice is in a reasonable agreement with the available experimental data. The elastic constants and their pressure dependence are calculated using the static finite strain technique. A linear pressure dependence of the elastic stiffnesses is found. Band structures show that BaHfO3 is a direct band gap between the occupied O 2p and unoccupied Hf d states. The variation of the gap versus pressure is well fitted to a quadratic function. Furthermore, in order to understand the optical properties of BaHfO3, the dielectric function, absorption coefficient, optical reflectivity, refractive index, extinction coefficient, and electron energy loss are calculated for radiation up to 30 eV. We have found that O 2p states and Hf 5d states play a major role in the optical transitions as initial and final states, respectively. This is the first quantitative theoretical prediction of the elastic, electronic and optical properties of BaHfO3 compound, and it still awaits experimental confirmation.
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