Electronic and structural properties of MgS and MgSe

A detailed description of the electronic band structures of MgS and MgSe were investigated using the tight binding linear muffintin orbital method. The calculations were done in the zinc blende (B3) and the NaCl-type (B1) structures. The calculated ground-state properties were found to be in agreement with the experimental values. Under compression both MgS and MgSe are found to undergo a structural phase transition from the B3 to the B1 structure at pressures of 377 and 317 kbar, respectively. At ambient conditions both MgS and MgSe are found to be indirect band gap semiconductors and exhibit the phenomenon of metallization at about 50% volume compression.