InxGa（1-x）N -炼金术混合近似的从头算研究
Ab initio study of InxGa(1-x)N - performance of the alchemical mixing approximation
摘要：
采用ABINIT软件包中的炼金术混合近似（alchemicalmixingapproximation），从第一性原理出发，对纤锌矿（WZ）和锌锌矿（ZB）InxGa（1-x）N合金进行了研究。研究的重点是结构性质（平衡几何形状），弹性性质（弹性常数和它们的压力导数），和带隙。由于计算Hellmann-Feynmann应力的ABINIT功能，弹性常数可以直接从应变-应力关系中计算。计算的所有数量的母InN和GAN的值已与文献数据进行了比较，然后评价作为一个密集的，0.05步，网格上的组合物x的函数。据作者所知，得到了一些文献中尚未报道的结果，如ZB结构中与组分有关的弹性常数或弹性常数与组分有关的压力导数。在MBJLDA近似下计算了带隙。此外，纯$InN$和GAN的带隙已经用Wien 2k代码计算，用于比较目的。评估的数量进行了比较，与现有的文献报告超细胞为基础的从头计算，并在此基础上的炼金术混合方法的性能的结论已经得出。...
英文摘要：
The alchemical mixing approximation which is the ab initio pseudopotential specific implementation of the virtual crystal approximation (VCA), offered in the ABINIT package, has been employed to study the wurtzite (WZ) and zinc blende (ZB) InxGa(1-x)N alloy from first principles. The investigations were focused on structural properties (the equilibrium geometries), elastic properties (elastic constants and their pressure derivatives), and on the band-gap. Owing to the ABINIT functionality of calculating the Hellmann-Feynmann stresses, the elastic constants have been evaluated directly from the strain-stress relation. Values of all the quantities calculated for parent InN and GaN have been compared with the literature data and then evaluated as functions of composition x on a dense, 0.05 step, grid. Some results have been obtained which, to authors' knowledge, have not yet been reported in the literature, like composition dependent elastic constants in ZB structures or composition dependent pressure derivatives of elastic constants. The band-gap has been calculated within the MBJLDA approximation. Additionally, the band-gaps for pure $InN$ and GaN have been calculated with the Wien2k code, for comparison purposes. The evaluated quantities have been compared with the available literature reporting supercell-based ab initio calculations and on that basis conclusions concerning the performance of the alchemical mixing approach have been drawn. ...
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