First principles study of electronic structure, chemical bonding and elastic properties of BiOCuS  

BiOCuS电子结构、化学键和弹性性质的第一性原理研究(英文)

作　　者：潘留仙[1] 夏庆林[2] 叶绍龙[3] 丁宁[1] 刘自然[1] 

机构地区：[1]湖南涉外经济学院电气与信息工程学院,长沙410205 [2]中南大学物理与电子学院,长沙410083 [3]中南大学冶金科学与工程学院,长沙410083

出　　处：《Transactions of Nonferrous Metals Society of China》2012年第5期1197-1202,共6页中国有色金属学报（英文版）

基　　金：Project (60571043) supported by the National Natural Science Foundation of China;Project (11JJ2002) supported by the Natural Science Foundation of Hunan Province, China

摘　　要：The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory （DFT） within generalized gradient approximation （GGA）. The calculated energy band structures show that the tetragonal phase BiOCuS is an indirect semiconductor with the calculated band gap of about 0.503 eV. The density of states （DOS） and the partial density of states （PDOS） calculations show that the DOS near the Fermi level is mainly from the Cu-3d state. Population analysis suggests that the chemical bonding in BiOCuS has predominantly ionic character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, elastic constants, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that tetragonal phase BiOCuS is mechanically stable and behaves in a ductile manner.利用基于密度泛函理论(DFT)的广义梯度近似(GGA)研究四方相BiOCuS的电子结构、化学键和弹性性质。能带结构显示,BiOCuS为间接带隙半导体,带隙宽为0.503eV;态密度和分态密度的结果表明,费米能级附近的态密度主要来自Cu-3d态。布居分析表明,BiOCuS中的化学键具有以离子性为主的混合离子?共价特征。计算得到四方相BiOCuS的晶格参数、体模量、剪切模量和单晶的弹性常数,由此导出弹性模量和泊松比。结果表明,BiOCuS是力学稳定的,且具有一定的延展性。

关 键 词：BiOCuS first principles electronic structures chemical bonding elastic properties 

分 类 号：O614.532[理学—无机化学]