,Bulk Modulus and Electronic Band Structure of ZnGa2X4 (X=S,Se): a First-Principles Study

• 作 者: JIANG Xiao-Shu MI Shu SUN eeng-Jun LU Yuan LIANG Jiu-Qing
• 机 构: Department of Physics,Shanxi University,Talyuan 030006
• 出 处: 中国物理快报（英文版）
• 发表日期: 2009年7期

First-principles local density functional calculations are presented for the compounds ZnGa2X4 (X = S, Se). We investigate the bulk moduli and electronic band structures in a defect chalcopyrite structure. The lattice constants and inteal parameters axe optimized. The electronic structures are analysed with the help of total and partial density of states. The relation between the cohesive energy and the unit cell volume is obtained by fully relaxed structures. We derive the bulk modulus of ZnGa2X4 by fitting the Birch-Muaghans equation of state. The extended Cohens empirical formula agrees well with our ab initio results.