Correlations and the Magnetic Moment of MnSi

R. D. Collyer, Louisiana State University
D. A. Browne, Louisiana State University


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.