The Role of Correlations in the Magnetic Moment of MnSi

Abstract

We explored the anomalously low moment in MnSi found by experiment (~0.4 ${\mu }_{\text{B}}$/Mn) vs the moment predicted by density functional theory (~1.0 ${\mu }_{\text{B}}$/Mn). With the addition of a Hubbard-U correction, we found several solutions with lower moments. These lower moment solutions show an unusual magnetic order and a magnetic quadrupole moment. The behavior of the moment under pressure does not follow the experimental trend.

arXiv comment7 pages, 6 figures, 2 tables; rewritten per referees comments