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首页> 外文期刊>Physica, B. Condensed Matter >First-principles calculations for elastic and electronic properties of ZnSnO_3 under pressure
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First-principles calculations for elastic and electronic properties of ZnSnO_3 under pressure

机译：ZnSnO_3在压力下的弹性和电子性质的第一性原理计算

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摘要

The LiNbO_3 (LN)-type structure and the ilmenite (IL)-type structure of ZnSnO_3 are investigated with the ultrasoft pseudopotential scheme in the frame of the local density approximation (LDA). The calculated lattice parameters of ZnSnO_3 under zero pressure and zero temperature are in very good agreement with the existing experimental data. The pressure dependences of the elastic constants, Debye temperatures, Poissons ratio, sound velocity, mechanical stability and mechanical anisotropy of the LN-type structure of ZnSnO_3 have also been investigated. We find that the LN-type structure of ZnSnO_3 is a mechanically stable phase under pressures up to 21 GPa; however, the mechanical anisotropy weakens with the increasing pressures. In addition, the calculated band structure indicates that LN-ZnSnO_3 has a direct band gap of 1.669 eV, and the total and partial densities of states, under diverse pressures of the LN-type structure ZnSnO_3 have also been obtained.
机译：在局部密度近似（LDA）框架下，采用超软拟势方案研究了ZnSnO_3的LiNbO_3（LN）型结构和钛铁矿（IL）型结构。在零压力和零温度下计算得到的ZnSnO_3的晶格参数与现有实验数据非常吻合。还研究了ZnSnO_3的LN型结构的弹性常数，德拜温度，泊松比，声速，机械稳定性和机械各向异性与压力的关系。我们发现ZnSnO_3的LN型结构在压力高达21 GPa时是机械稳定的相。但是，机械各向异性随着压力的增加而减弱。另外，计算出的能带结构表明LN-ZnSnO_3具有1.669eV的直接带隙，并且还获得了在LN型结构ZnSnO_3的各种压力下的状态的总密度和部分密度。

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