Interplay Between Local Environment Effect and Electronic Structure Properties in Close Packed Structures

Abstract

ABSTRACTWithin a tight binding framework, the interplay between local atomic arrangement, orbital directionality and phase stability properties is discussed for a series of tetrahedrally close packed (tcp) structures. The common features which characterize the local densities of states of tcp phases can be explained by a moment analysis up to fourth order terms. On the contrary, it is shown that structural energy differences between simple and tcp crystalline structures requires the knowledge of at least the fifth order moments, a fact which has been underestimated in the past. Finally, the relative stability of various representative geometries, including the ones of simple crystalline structures is examined as a function of the number of valence electrons.