DFT Investigation of Structural, Electronic, Elastic and Optical Properties of SrMO₄(M=Mo and W)

Abstract

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 Γ 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(ω), optical reflectivity R(ω), energy-loss spectrum L(ω), and the refractive index n(ω) have been investigated.

Structural investigation and sonophotocatalytic properties of the solid solutions Sr(Mo1−xWx)O4 crystals synthesized by the sonochemical method

“…Dos Santos et al [56] and Zhang et al [51] synthesized SrMoO 4 microcrystal by the sonochemical method with E gap of 4.05 eV and 3.72 eV, respectively, but, to date, no E gap values associated with SrWO 4 crystals synthesized by the sonochemical method on the micro scale have been reported. Theoretical studies estimate E gap values for SrMoO 4 crystals between 3.69 and 5.35 eV [5,[77][78][79] and for SrWO 4 between 4.41 and 5.37 eV [80][81][82][83]. Therefore, the data discussed so far suggest that the E gap values estimated in this work are within the range of expected values.…”

Effect of High Pressure on the Dielectric Properties of SrMoO4

“…Alkaline molybdate materials (AMoO 4 ) are earth-abundant minerals where the MoO 4 2– tetrahedron has relatively inclined diversity and polyhedral distortion, which are responsible for its excellent physical properties. − Generally, AMoO 4 materials have high resistance and high permittivity, which make them an important kind of dielectric materials. − Strontium molybdate (SrMoO 4 ) is a scheelite compound with low cost and ease of synthesis, better thermal stability, good Raman gain coefficient, and mechanical properties. − In addition, the low sintering temperature and outstanding dielectric properties of SrMoO 4 is responsible for its excellent low temperature cofired ceramic…”