Electronic structure of zirconium monosulfide

The electronic structures of ZrS with the NaCl-type and the WC-type lattice structures were calculated by the LAPW method. The results are interpreted in terms of chemical bonding effects in the two forms of ZrS. The results of the calculations are compared with photoelectron spectroscopic and low-temperature heat capacity results. The agreement between the experimental and theoretical results is noted and the discrepancies are commented upon