Ab initio study of the structural, electronic and thermodynamic properties of PbSe1−xSx, PbSe1−xTex and PbS1−xTex ternary alloys
Ab initio study of the structural, electronic and thermodynamic properties of PbSe1−xSx, PbSe1−xTex and PbS1−xTex ternary alloys
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DOI：
10.1088/0031-8949/83/06/065701
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发表时间：
2011-06
期刊：
影响因子：
2.9
通讯作者：
N. Boukhris;H. Meradji;S. Ghemid;S. Drablia;F. El Haj Hassan
中科院分区：
文献类型：
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作者：
N. Boukhris;H. Meradji;S. Ghemid;S. Drablia;F. El Haj Hassan
采用全势能线性缀加平面波方法计算了PbSe 1 −xSx，PbSe 1 −xTex和PbS 1 −xTex三元合金的结构、电子和热力学性质.交换势和关联势采用Perdew-Burke-Ernzerhof参数化的广义梯度近似（GGA）处理。此外，Engel-Vosko GGA形式主义也被应用于优化相应的能带结构计算的潜力。发现掺杂浓度对晶格常数、体弹性模量和带隙的影响呈非线性关系，并讨论了带隙弯曲参数的微观来源。此外，还利用可熔性临界温度研究了所研究合金的热力学稳定性。
The structural, electronic and thermodynamic properties of PbSe1−xSx, PbSe1−xTex and PbS1−xTex ternary alloys have been calculated using the full-potential linearized-augmented plane wave method. The exchange and correlation potential is treated by the generalized gradient approximation (GGA) using the Perdew–Burke–Ernzerhof parameterization. Moreover, the Engel–Vosko GGA formalism is also applied to optimize the corresponding potential for band structure calculations. A nonlinear dependence of the effect of the concentration (x) on the lattice constants, bulk modulus and band gaps is found. The microscopic origins of the band gap bowing parameter have been discussed. Moreover, the thermodynamic stability of the studied alloys is investigated by means of the miscibility critical temperature.