Correlations and the Magnetic Moment of MnSi

被引：16

作者：

Collyer, R. D. ^{[1
]}

Browne, D. A. ^{[1
]}

机构：

[1] Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA

来源：

PHYSICA B-CONDENSED MATTER | 2008年 / 403卷 / 5-9期

关键词：

density functional theory; LDA plus U; LAPW; MnSi; itinerant ferromagnet; helimagnet; B20;

D O I：

10.1016/j.physb.2007.10.301

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have investigated the origin of the anomalously low measured moment of MnSi (0.4 mu(B)/Mn) when compared to DFT calculations (1.0 mu(B)/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 mu approximate to 1.0 mu(B)/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. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：1420 / 1422

页数：3

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