A comparative study of structural and electronic properties of transition metal compounds of ThCr2Si2 type

Abstract

The electronic structures of transition metal compounds of ThCr2Si2 type were studied by means of self-consistent TB-LMTO (Tight Binding Linear Muffin Tin Orbital) band structure calculations. The structural parameters such as lattice constant, space group number, nuclear charge are used to operate TB-LMTO method. And different bonding interactions in transition metal compounds (SrTh2P2, SrRu2P2, LaRu2P2) are analyzed and their dependence on the electron count are discussed in terms of formal substitution of elements. Particularly the evolution of interlayer bonding between nonmetal atoms by changing the transition metal is examined in more detail.