Ab initio study of some fundamental properties of the M3X (M=Cr, V; X=Si, Ge) compounds

Abstract

Abstract M 3 X (M=Cr, V; X=Si, Ge) compounds are studied using first-principles calculations based on the Density Functional Theory (DFT). It is found that the bulk of Cr 3 X (X=Si, Ge) compounds are comparable to those of Al 2 O 3 , the nearest-neighbor distance D M−M and D M−X in these compounds increase and the bulk modulus decrease, there is a strong interaction between M and M (M=Cr the interaction is stronger). Also the interaction between M (M=Cr, V) and X (X=Ge) is negative, an anti-bonding-type interaction is dominant between these atoms.