First-principles study of bonding mechanisms in the series of Ti, V, Cr, Mo, and their carbides and nitrides

The electronic structure and chemical bonding mechanism in the series of transition metals, those formed with 3d metals (Ti, V, Cr), and 4d metal (Mo), and their carbides and nitrides in the rocksalt structure are studied by means of a first-principles full potential linearized augmented plane waves method within the local density approximation (LDA). Results are given for lattice constant, bulk modulus, charge density and total and partial density of states. Our calculations demonstrate that increasing the number of valence d electrons in the core lead to larger (B) and the relativistic effects on the structural and electronic properties of MoC and MoN, if qualitatively not unexpected, are, however, surprisingly large, despite the relatively light atoms (C and N).