Simple theoretical estimate of surface energy, bulk modulus, and atomization energy of A I B III C 2 VI compounds

The specific surface energy of the (112) face of the chalcopyrite structure A I B III C 2 VI compounds is calculated accounting for contributions from long‐ranged, metallic forces and short‐ranged, directional covalent forces. From the surface energies the bulk modulus and the atomization energy of all A I B III C 2 VI compounds are evaluated. A comparison with experimental data shows that the trends in these quantities are correctly described whilst their absolute values are overestimated by not more than about 10%.