The structural, elastic, electronic, and optical properties of Li2RuO3 compound in different structures

Abstract

The structural, mechanical, and electronic properties of Li2RuO3 compound in C2/c, C2/m, and P21/m structures are investigated using spin polarized generalized gradient approximation (GGA) for the exchange-correlation energy. It has been observed that the lattice parameter values obtained as a result of the optimization are in good agreement with the experimental and theoretical values. The second-order elastic constants were calculated, and the other related quantities (bulk modulus, shear modulus, the Young's modulus, Poisson's ratio, anisotropy factor, sound velocities, and Debye temperature) have also been estimated. The electronic band structures of Li2RuO3 compound and the partial density of states corresponding to these band structures have been calculated. All three of these structures are semi-metallic. The spin-down states are metallic and the spin-up states are semiconducting. Finally, effective masses, the linear photon-energy dependent dielectric functions, and the energy-loss functions are also calculated and interpreted.