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.
Categories: cond-mat.str-el