| 1 | Theoretical investigation of sulfur defects on structural, electronic,and elastic properties of ZnSe semiconductor显示文摘The structural, electronic, and elastic properties of Zn Se1-xSx for the zinc blende structures have been studied by using the density functional theory. The calculations were performed using the plane wave pseudopotential method, as implemented in Quantum ESPRESSO. The exchange-correlation potential is treated with the local density approximation pz-LDA for these properties. Moreover, LDA+U approximation is employed to treat the 'd' orbital electrons properly. A comparative study of the band gap calculated within both LDA and LDA+U schemes is presented. The analysis of results show considerable improvement in the calculation of band gap. The inclusion of compositional disorder increases the values of all elastic constants. In this study, it is found that elastic constants C11, C12, and C44 are mainly influenced by the compositional disorder. The obtained results are in good agreement with literature. | Muhammad Zafar Shabbir Ahmed M.Shakil M.A.Choudhary K.Mahmood | 2015 | Chinese Physics B2015，24，7： | 2 |
| 2 | First-principles calculations of structural, electronic, and thermodynamic properties of ZnO_(1-x)S_x alloys显示文摘In this study the pseudo-potential method is used to investigate the structural, electronic, and thermodynamic properties of ZnO1-xSx semiconductor materials. The results show that the electronic properties are found to be improved when calculated by using LDA +U functional as compared with local density approximation(LDA). At various concentrations the ground-state properties are determined for bulk materials ZnO, ZnS, and their tertiary alloys in cubic zinc-blende phase.From the results, a minor difference is observed between the lattice parameters from Vegard's law and other calculated results, which may be due to the large mismatch between lattice parameters of binary compounds ZnO and ZnS. A small deviation in the bulk modulus from linear concentration dependence is also observed for each of these alloys. The thermodynamic properties, including the phonon contribution to Helmholtz free energy △F, phonon contribution to internal energy△E, and specific heat at constant-volume CV, are calculated within quasi-harmonic approximation based on the calculated phonon dispersion relations. | Muhammad Zafar Shabbir Ahmed M.Shakil M.A.Choudhary | 2014 | Chinese Physics B2014，23，10： | 0 |
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