Atomic and electronic structure of LaAlO3 and LaAlO3:Mg from first-principles calculations
In the present paper, the lattice structure, band structure and density of state of LaAlO3 and LaAlO3:Mg are calculated by first-principle method based on density functional theory. Firstly, we select the different cutoff energy and k-point grid in the calculations, and obtain the most stable geometry structure of single crystal LaAlO3. The calculated lattice parameters are a=b=5.441 A, c=13.266 A, which matches with experimental values. To deeply understand the electronic structure of LaAlO3, a 2×1×1 super-cell structure is established and the doping concentration of Mg at Al sites is 25％. From the band structure and density of states, it can be seen that LaAlO3 has a direct band gap Eg=3.6 eV. However, LaAlO3:Mg has a larger band gap Eg=3.89 eV and the Fermi level enters into the valence band, which indicates the holes are introduced. The calculated results show that the conductivity of LaAlO3:Mg is better than pure LaAlO3, which is in good agreement with experimental results.
First principle LaAlO3 electronic structure Doping
Li Guan Litao Jin Wei Zhang Qiang Li Jianxin Guo Bo Geng Qingxun Zhao Baoting Liu
College of Physics Science & Technology, Hebei University, Baoding, China
国际会议
青岛
英文
1257-1260
2009-10-09（万方平台首次上网日期，不代表论文的发表时间）