First-principles calculations to investigate structural, electronic, half-metallic and thermodynamic properties of hexagonal UX2O6 (X=Cr,V) compounds

Abstract

Abstract Full potential linearized augmented plane wave plus local orbital's (FP-LAPW + LO) method within density functional theory (DFT) is used to investigate the structural, electronic and half-metallic properties of hexagonal UX2O6 (X = Cr,V). Features such as the lattice constant (a and c), bulk modulus and its pressure derivative are reported. The calculated lattice parameters are in good agreement with available experimental results. Band structure and overall densities of states have proved UV2O6 as an indirect half-metallic material with a band gap of 2.88 eV and UCr2O6 as a magnetic semiconductor. The results obtained, make the hexagonal UX2O6 a candidate material for future spintronic applications. Based on the quasi-harmonic Debye model, the thermodynamic properties of the material in question have been predicted taking into account of the lattice vibrations. The variation of the lattice constant, bulk modulus and heat capacity as a function of pressure in the range 0–40 GPa and temperatures of 0–1500 K is computed. Our findings show that external effects are highly effective in tuning some of the macroscopic properties of the compounds under study.