Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1562693 | Computational Materials Science | 2010 | 9 Pages |
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.