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arXiv · 1412.2966

Magnetism and electronic structure calculation of SmN

C. Morari·F. Beiuşeanu·I. Di Marco·L. Peters·E. Burzo·S Mican·L. Chioncel
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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 $\simeq 0.3\ \mu_B$ 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.

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C. Morari, F. Beiuşeanu, I. Di Marco, L. Peters, E. Burzo, S Mican, L. Chioncel. 2014-12-09. Magnetism and electronic structure calculation of SmN. https://doi.org/10.1088/0953-8984%2F27%2F11%2F115503

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