Electronic Band Structure and Magnetism of NiAs-Type Compounds

Abstract

Theoretical results on the basis of the itinerant electron picture for the NiAs- (MnP)-type compounds are shown. In Sects. 1.1 and 1.2, we show and discuss in detail the electronic band structures calculated by the first principle method for paramagnetic, ferromagnetic, or antiferromagnetic states of the 3d-pnictides and chalcogenides. In the following Sects. 1.3–1.7, we theoretically investigate various phenomena such as anomalous behavior of paramagnetic susceptibility, de-Haas-van Alfen effect, occurrence of double-helical magnetic ordering, and structural transformation from the NiAs- to the MnP-type structures on the basis of the calculated band structures.