Electronic structure of Co (Si, Ge) compounds: Ab-initio calculation

The structural and electronic properties of Co4Si4−xGex (x=0-4) compounds are investigated using density functional theory (DFT). The calculations are based on a plane-wave expansion of the electronic wave functions using pseudo-potential method and performed using the local density approximation (LDA). It is found that these compounds are semimetals with a slight overlap between valence and conduction bands. The tendency towards metallic behavior of the compounds increases in terms of Ge concentration.