赝势
电子结构
局部密度近似
电子能带结构
凝聚态物理
切断
物理
工作(物理)
材料科学
能量(信号处理)
原子物理学
量子力学
作者
P. Rodríguez‐Hernández,M. González-Díaz,A. Múñoz
出处
期刊:Physical review
日期:1995-05-15
卷期号:51 (20): 14705-14708
被引量:132
标识
DOI:10.1103/physrevb.51.14705
摘要
The present work employs the total-energy pseudopotential technique within the local density approximation to determine the electronic structure and the full set of elastic constants of cubic BN which have not been directly established experimentally. We obtain ${\mathit{C}}_{11}$=8.44, ${\mathit{C}}_{12}$=1.9, and ${\mathit{C}}_{44}$=4.83 Mbar and we find that a cutoff of 160 Ry is needed to have converged results. We also present a study of the electronic band structure of BP and c-BN.
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