A study of the electronic structure of the first-row transition-metal compounds

Abstract

A study has been made of the electronic structure of the first-row transition-metal compounds. In this study, particular attention has been given to the properties of the first-row transition-metal mono-oxides and a brief discussion of these properties is presented. The inability of either conventional energy band theory or of the ligand or crystal field theories to adequately describe the electronic structure of these compounds is brought out in this discussion. It is found that a model based upon the spin polarized energy band theory of solids, which allows for the localized or crystal field-like transitions that are characteristic of many of these compounds, is capable of adequately describing their electronic structure. The spin polarized energy band structures of MnO, α-MnS, and NiO are presented and discussed. These calculations lead to the prediction that MnO and α-MnS should be insulators and that NiO should be a semiconductor. It is shown that this nonmetallic behavior should continue after the loss of the antiferromagnetic ordering that characterizes their low temperature ground states. The importance of the intra-atomic exchange contributions to these band structures is discussed. A discussion is also given of the form of the exchange potential that is being used in conducting these studies.