Pressure effects on the structural, elastic , electronic and optical properties of ZnO from first-principles calculations
Résumé
First-principles calculations of the structural, electronic, optical and elastic properties of ZnO as a function of the pressure have been performed within density functional theory using Ultra soft pseudo potentials and generalized gradient approximation (GGA) for the exchange and correlation energy. Through our results, we note that the lattice constants decrease with the pressure increasing. Also, the elastic constants C11, C12, C13 and C33 and the bulk modulus B increase with the pressure increasing. However, the elastic constants C44, the Shear modulus (G) and Young’s modulus (E) decrease slowly with increasing pressure, the band gap increases with the pressure increasing and ZnO has direct band. As pressure increases, the static dielectric constants ɛ1(0) and static refraction index n(0) decrease. Our calculated results are in good agreement with experimental data and other theoretical calculations.
Keywords: DFT calculation, electronic, optical, elastic, under pressure
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