Amorphous alloys of C0.5Si0.5, Si0.5Ge0.5 and In0.5Se0.5: atomic topology

Using a recently developed ab initio molecular dynamics method based on the Harris functional to amorphize structures of semiconducting elements starting from 64 atom, periodic, diamond-like supercells, we have generated the amorphous structures corresponding to the C0:5Si0:5 ,S i 0:5Ge0:5 and In0:5Se0:5 alloys. We report the atomic topology of the three samples and show that for the C0:5Si0:5 a few homonuclear bonds are observed; for Si0:5Ge0:5 a large number of homonuclear bonds appear, whereas for In0:5Se0:5 each Se is bonded to three In and each In is tetrahedrally bonded to at least three Se.