Theoretical study of electronic, magnetic and structural properties of Mo and W based group V (N, P, As, Sb and Bi) compounds AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2010.04.032

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Magnetic and electronic structure calculations were carried out for WC-, MnP-, NaCl- and zinc blende (ZB)-type Mo and W based group V compounds, TMX (TM = Mo and W; X = N, P, As, Sb and Bi), using the tight-binding linear muffin-tin orbital (TB-LMTO) method. For these compounds in these four structures, the total energy has been calculated as a function of volume in spin-polarization and non-spin-polarization calculations. From the total energy calculations, it is observed that these compounds favour the structures for which there is octahedral co-ordination for the anion rather than tetrahedral co-ordination. For the large volume expansion, these compounds prefer tetrahedral co-ordination compared to octahedral co-ordination. Moreover, these compounds in the ZB-type structure are found to exhibit half-metallic property with a magnetic moment of 3.00 μB per formula unit under expansion of volume. The equilibrium lattice constant, bulk modulus, heat of formation, magnetic moment, spin-flip-gap and minority spin bandgap are calculated and compared with available results. The band structure and density of states are presented.