A density functional theory study of the geometric and electronic structure of MgF2 (110) surface

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.