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Elastic properties and band gaps of semiconductor alloys: a comparative study of various ab initio methods

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Document pages: 7 pages

Abstract: Based on the first principle of the structure of sphalerite and wurtzite, the structure and elastic properties of a new semiconductor alloy were studied. The performances of finite difference (FD) method and density functional perturbation theory (DFPT) are tested and compared. Both methods are applied to two different alloy simulation methods. One is the 16 and 32 atom supermonomer (used for sphalerite and wurtzite structures respectively) and the alchemical mixing (AM) method, in which the pseudopotential is mixed in an appropriate way to form the alloy. All elastic properties, including elastic tensor, elastic modulus, Poisson s ratio, B g and relaxation coefficient, as well as lattice parameters, are calculated using all the above methods. Conclusions on the use of investment methodsated in this paper and about their performance are drawn. In addition, in both crystal structures, the band gap is studied in the whole composition range using the MBJLDA functional. The band gap bowings are unusually high, which confirms earlier reports.

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