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First-principles calculations to investigate structural, electronic, half-metallic and thermodynamic properties of hexagonal UX2O6 (X1/4Cr,V) compounds

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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. |