Density functional calculation of equilibrium geometry and electronic structure of pyrite
来源期刊：中国有色金属学报(英文版)2001年第4期
论文作者：邱冠周 肖奇 胡岳华 徐竞
文章页码：583 - 586
Key words：density functional calculation; electronic structure; equilibrium geometry; pyrite
Abstract: The equilibrium geometry and electronic structure of pyrite has been studied using self-consistent density-functional theory within the local density approximation (LDA). The optimum bulk geometry is in good agreement with crystallographic data. The calculated band structure and density of states in the region around the Fermi energy show that valence-band maximum (VBM) is at X (100),and the conduction-band minimum (CBM) is at G (000). The indirect and direct band gaps are 0.6eVand 0.74eV,respectively. The calculated contour map of difference of charge density shows excess charge in nonbonding d electron states on the Fe sites. The density increases between sulfur nuclei and between iron and sulfur nuclei qualitatively reveal that S－S bond and Fe－S bond are covalent binding.
