Investigations of structural, electronic, mechanical and lattice dynamic properties of TiRu3 and TiOs3 compounds

Abstract

Ab initio calculations of structural, electronic, elastic, and phonon properties of TiRu3 and TiOs3 compounds have been studied using the density functional theory (DFT) within the generalized gradient approximation (GGA). The basic structural properties such as lattice constants, bulk modulus and pressure derivative of bulk modulus of these compounds were studied and compared with the previous theoretical data. Electronic band structures and partial densities of states for TiRu3 and TiOs3 compounds were computed and analyzed. The electronic band calculations showed that the TiRu3 and TiOs3 compounds have metallic nature. Phonon spectra, their total and projected densities of states for these compounds were computed by using a linear-response method in the framework of the density functional perturbation theory. The specific heat capacities at a constant volume CV and Debye temperature of TiCr3 and TiOs3 compounds were also calculated and discussed.