A planes waves pseudo-potential calculations are performed for the SrMO4 （M=Mo and W） compound in order to investigate the structural, electronic, elastic and optical properties. The calculated lattice constants are...A planes waves pseudo-potential calculations are performed for the SrMO4 （M=Mo and W） compound in order to investigate the structural, electronic, elastic and optical properties. The calculated lattice constants are in good agreement with experiment ones. The electronic structures show that SrMO4 has a direct band gap situated at F point. The calculated elastic constants indicate that both structures are mechanically stable. The bulk modulus, shear modulus, Young＇s modulus and Poisson ratio are investigated from the elastic constants, in the same time the anisotropy of the elastic properties is discussed. The imaginary part of the dielectric functions is calculated and the contributions of various transitions peaks are analyzed. Furthermore, the other optical properties such as absorption coefficient I（w）, optical reflectivity R（w）, energy-loss spectrum L（w）, and the refractive index n（w） have been investigated.展开更多
文摘A planes waves pseudo-potential calculations are performed for the SrMO4 （M=Mo and W） compound in order to investigate the structural, electronic, elastic and optical properties. The calculated lattice constants are in good agreement with experiment ones. The electronic structures show that SrMO4 has a direct band gap situated at F point. The calculated elastic constants indicate that both structures are mechanically stable. The bulk modulus, shear modulus, Young＇s modulus and Poisson ratio are investigated from the elastic constants, in the same time the anisotropy of the elastic properties is discussed. The imaginary part of the dielectric functions is calculated and the contributions of various transitions peaks are analyzed. Furthermore, the other optical properties such as absorption coefficient I（w）, optical reflectivity R（w）, energy-loss spectrum L（w）, and the refractive index n（w） have been investigated.
