Unraveling the structural and mechanical stability, electronic, and optical properties of (LaxSr1-xVO3)n (n =1, 2; x = 0, 0.5, 1)

Abstract

We have investigated the structural, chemical, and mechanical stabilities, electronic structures, and optical characteristics of (LaxSr1-xVO3)n ( where, n =1,2; x = 0, 0.5, 1) systems using the ab-initio calculations. The negative values obtained from formation and cohesive energy calculations, modulus of elasticities, Poisson’s and Pugh’s ratios, anisotropy factor, and Cauchy pressure indicate that these materials have excellent structural and mechanical stability, which can be synthesized experimentally. Furthermore, the Mott-Hubbard metal-insulator transition (MIT) is investigated using the maximum entropy model (MEM) from the data obtained from dynamical mean field theory (DMFT). From the calculation, MIT are observed for pristine LaVO3 and SrVO3 at U = 4.5 eV with β = 8.0 (eV )−1 and U = 2.5 eV with β = 6.0 (eV )−1, and the MIT parameters for LaSrV2O6 system are observed at U = 4.0 eV with β = 10.0 (eV )−1 respectively. The photo-induced behaviors of these materials have also been investigated using the dielectric function, index of refraction, Eloss function, absorptivity, and optical conductivity in the IR-to-UV regions, including the visible spectrum.