Magnetism and electronic structure calculation of SmN

Abstract

The results of the electronic structure calculations performed on SmN by using the LDA+U method with and without including the spin-orbit coupling are presented. Within the LDA+U approach, a N(2$p$) band polarization of $\simeq 0.3\ μ_B$ is induced by Sm(4$f$)-N(2$p$) hybridization, and a half-metallic ground state is obtained. By including spin-orbit coupling the magnetic structure was shown to be antiferromagnetic of type II, with Sm spin and orbital moments nearly cancelling. This results into a semiconducting ground state, which is in agreement with experimental results.

Submitted to JPCM, 12 pages, 4 figures