期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 546, 期 -, 页码 151-156出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2012.08.055
关键词
Band structure; Density of states; High symmetry points
In this work, the electronic properties of BN, BP and BNxP1 x compounds have been investigated by means of first-principles density-functional total-energy calculation using the all-electron full potential linear augmented plane-wave method (FP-LAPW). The (FP-LAPW) method was used within the density functional theory (DFT) along with the Engel-Vosko and Becke-Johnson exchange correlation potential. The energy bands along high symmetry directions, the density of states and bowing distributions are calculated. The results have been discussed in terms of previously existing experimental and theoretical data, and comparisons with similar compounds have been made. Analysis of band structure suggests direct and pseudo-direct band gaps for both compounds. (C) 2012 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据