Relationship between atomically related core levels and ground-state properties of solids: First-principles calculations

A first-principles theoretical study of atomic-related core levels (ARCL’s) of atoms in a bond, for 30 binary compounds crystallizing in zinc-blende or rocksalt structures, is presented. It is shown that (i) the ARCL energies of a given element bonded in isostructural compounds are lower for compounds with higher bulk moduli and vice versa, and (ii) in elemental crystals, the minima of ARCL energies calculated as a function of the lattice constants coincide with the equilibrium values corresponding to minima of the total energy of the crystals. In addition, the examples demonstrate that the differences between ARCL’s of the same element in different compounds can be applied for the analysis of core-level shifts in the initial-state approximation.