The structural, mechanical and electronic properties of LiX6(X=C,B): a first principle study


Tatar A., AYDIN S.

OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS, vol.4, no.9, pp.1329-1331, 2010 (SCI-Expanded) identifier

Abstract

The structural, mechanical and electronic properties of LiX6(X=C,B) compounds have been investigated by using first-principles techniques within density functional theory. Exchange-corelation effects were considered with the generalized gradient approximation (GGA). The single crystal elastic constants were calculated and then, the mechanical stability of LiX6(X=C,B) compounds were studied. Applying hydrostatic pressure up to 30 GPa, behaviours of them were observed under pressure. The obtaining results were compared to available data.