POINT-DEFECTS IN MAGNESIUM SULFIDE

The results of a study of point defects in MgS are presented. First we obtain empirical interionic potentials in the framework of a shell mo del and then calculate defect energies using the HADES and ICECAP simu lation procedures. The calculated Schottky formation energy is 10.9 eV in comparison to the cation and anion Frenkel formation energies of 1 1.9 and 25.1 eV, respectively. The migration energy by the vacancy mec hanism of the Mg2+ and S2- ions is predicted to be 2.5 and 3.4 eV, res pectively. One-electron ICECAP calculations yield the optical absorpti on energy of 3.1 eV for the F+ center in MgS.