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0.503 eV;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.
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.
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