Electronic Structure of NaCl Type FeN

摘要

The electronic structures of NaCl-type FeZ are investigated, where Z represents a hypothetical nuclear charge of typical elements. It is shown that the ground state properties may change at about Z=7. The second kind AF state, which is the ground state of FeO, is stable when Z is between about 7 and 8. This state, however, becomes unstable when Z is less than 7. The same situations may happen in the Mn, Co and Ni nitrides. The LSDA calculation suggests that the electronic state of NadCl-type FeN lies near the boundary between metallic and insulating states.