Density functional study for structure and electronic properties of FeS2 (100)
来源期刊：中国有色金属学报(英文版)2003年第5期
论文作者：邱冠周 肖奇 胡岳华 覃文庆
文章页码：1203 - 1207
Key words：density functional theory(DFT); surface energy; electronic structure of surface; native surface state; FeS2
Abstract: The electronic properties of FeS2 (100) surface were studied by using a density-functional theory(DFT) method. The very stable (100) surface does not give any significant geometric relaxation and can be regarded as a simple termination of the bulk structure along a plane of cleaved Fe-S bonds. The electronic structure of FeS2 (100) surface is characterized by surface states in its forbidden zone. The highest occupied and the lowest unoccupied states localize at surface Fe sites. Fe sites are energetically favored over S2 sites for redox interaction with electron donor or acceptor species on (100) surface.
基金信息：the National Natural Science Foundation of China
