A Density Functional Theory Study of the Geometric and Electronic Structure of MgF2 （110） Surface
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2013年第1期
论文作者：王丽平 HAN Peide ZHANG Caili HAO Yuying 许并社
文章页码：22 - 25
摘 要：Ab initio density functional theory （DFT） was employed to study geometric and electronic structure of MgF2 （110） surface. Three different clean surface models have been considered. The results show that the surface terminated with one-layer F has the smallest relaxation and the lowest surface energy, which indicates this model is the most energetically favorable structure of MgF2（110） surface. Furthermore, the electronic properties are also discussed from the point of density of states and charge density. Analysis of electronic structure shows that the band gap of the surface is significantly narrowed with respect to the bulk. The electrons of the surface exhibit strong locality and larger effective mass.
王丽平1,2，HAN Peide3，ZHANG Caili3，HAO Yuying2，许并社1,3
1. Key Laboratory of Interface Science and Engineering in Advanced Materials of Taiyuai University of Technology2. Department of Physics and Optelectronics, Taiyuan University of Technology3. College of Materials Science and Engineering, Taiyuan University of Technology
摘 要：Ab initio density functional theory （DFT） was employed to study geometric and electronic structure of MgF2 （110） surface. Three different clean surface models have been considered. The results show that the surface terminated with one-layer F has the smallest relaxation and the lowest surface energy, which indicates this model is the most energetically favorable structure of MgF2（110） surface. Furthermore, the electronic properties are also discussed from the point of density of states and charge density. Analysis of electronic structure shows that the band gap of the surface is significantly narrowed with respect to the bulk. The electrons of the surface exhibit strong locality and larger effective mass.
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