Abstract
The electronic and optical properties of six possible In doped SrTiO 3/MgO(0 0 1) interface models have been studied by using first-principles method based on the density functional theory. From the analysis of the substitution energy, the segregation energy and density of states, it reveals that an In atom would preferably substituted for the Ti atom at the interface. The effects of In doping on the SrTiO 3/MgO(0 0 1) film are discussed in detail by the position optimization of In atoms. The electronic structure and optical properties of In doped SrTiO 3/MgO(0 0 1) are dependent on the concentration of In atoms and the relative positions of the In atoms to the interface.
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