First-principles calculations to investigate structural, electronic, half-metallic and thermodynamic properties of hexagonal UX2O6 (X1/4Cr,V) compounds
First-principles calculations to investigate structural, electronic, half-metallic and thermodynamic properties of hexagonal UX2O6 (X1/4Cr,V) compounds
In this paper, we investigated the structural, electronic, halfmetallic and thermodynamic properties of UV2O6 and UCr2O6 compound using the first principle methods. The remaining of the paper is organized as follows: The theoretical background is described in section 2, results are presented and discussed in section 3, a summary of the results is given in.