Electronic and elastic properties of the multiferroic crystals with the Kagome type lattices -Mn3V2O8 and Ni3V2O8: First principle calculations

Abstract

The electronic, mechanical, and optical properties of the Kagome staircase compounds, Mn3V2O8 and Ni3V2O8, have been investigated using the VASP (Vienna ab-initio Simulation Program) that was developed within the density functional theory (DFT). The spin polarized generalized gradient approximation has been used for modeling exchange-correlation effects. The electronic band structures for both compounds and total and partial density of states corresponding to these band structures have been calculated. Spin up (spin down) E-g values for Mn3V2O8 and Ni3V2O8 compounds are 0.77 eV indirect (3.18 direct) and 1.58 eV indirect (0.62 eV) direct, respectively. The band gaps of both compound is in the d-d character. Bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropic factors, sound velocity, and Debye temperature were calculated and interpreted.