A Study of the Structural Parameters and Electronic Properties of Os_2B_5 using Density Functional Theory

10.6122/CJP.20141103

Maryam Masoudi

Chinese Journal of Physics

53卷2期（2015 / 04 / 01）

170 - 178

英文

In this paper, the structural parameters and electronic properties of the Os_2B_5 compound have been calculated and investigated in the trigonal phase with the R3m space group. The calculations have been performed with an ultra-soft pseudo-potential by using the generalized gradient approximation (GGA) in the framework of density functional theory. The obtained results for a constant lattice from this research have good accord with other similar studies. With respect to the high value of the bulk modulus of Os_2B_5 and the low value of the volume compressibility, it could be one of the hard materials. This compound is a kind of metal such that the B-2p and Os-5d orbitals have the main contribution in the electronic conductivity of this compound.