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Atomic and electronic structure of LaAlO3 and LaAlO3:Mg from first-principles calculations

机译:从第一性原理计算得出LaAlO3和LaAlO3:Mg的原子和电子结构

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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.
机译:本文基于密度泛函理论,通过第一性原理计算了LaAlO3和LaAlO3:Mg的晶格结构,能带结构和状态密度。首先,我们在计算中选择了不同的截止能量和k点网格,得到了单晶LaAlO3最稳定的几何结构。计算出的晶格参数为a = b = 5.441 A,c = 13.266 A,与实验值匹配。为了深入理解LaAlO3的电子结构,建立了2×1×1的超级电池结构,Al位置的Mg掺杂浓度为25%。从能带结构和状态密度可以看出,LaAlO3具有直接带隙Eg = 3.6eV。然而,LaAlO3:Mg具有较大的带隙Eg = 3.89 eV,并且费米能级进入价带,这表明引入了空穴。计算结果表明,LaAlO3:Mg的电导率优于纯LaAlO3,与实验结果吻合良好。

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