Correlations and the Magnetic Moment of MnSi
We have investigated the origin of the anomalously low measured moment of MnSi (0.4 μB / Mn) when compared to DFT calculations (1.0 μB / Mn) by adding a Hubbard-U. By treating the Hubbard-U as an adjustable parameter, we have found two ground state solutions. For low values of U, a high-moment solution is energetically favored with μ ≈ 1.0 μB / Mn. For U ≥ 0.5 Ry, the low-moment solution becomes favorable with a moment comparable to the experimental value. However, for any value of U, the calculation's predictions for the system under pressure do not agree with experiment. © 2007 Elsevier B.V. All rights reserved.
Publication Source (Journal or Book title)
Physica B: Condensed Matter
Collyer, R., & Browne, D. (2008). Correlations and the Magnetic Moment of MnSi. Physica B: Condensed Matter, 403 (5-9), 1420-1422. https://doi.org/10.1016/j.physb.2007.10.301