Towards a constrained local moment model for first principles spin dynamics

被引:60
作者
Stocks, GM [1 ]
Ujfalussy, B
Wang, XD
Nicholson, DMC
Shelton, WA
Wang, Y
Canning, A
Györffy, BL
机构
[1] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA
[2] Pittsburgh Supercomp Ctr, Pittsburgh, PA 15213 USA
[3] Univ Calif Berkeley, Lawrence Berkeley Lab, Natl Energy Res Supercomp Ctr, Berkeley, CA 94720 USA
[4] Univ Bristol, HH Wills Phys Lab, Bristol BS8 1TL, Avon, England
来源
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES | 1998年 / 78卷 / 5-6期
关键词
D O I
10.1080/13642819808206775
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We argue that, as originally formulated, the first principles spin dynamics of the finite-temperature and non-equilibrium properties of itinerant magnets recently proposed by Antropov el al. is not clearly defined within density functional theory. We show how constrained density functional theory can be used to provide a formal basis for describing the instantaneous non-collinear states that are being evolved according to the classical equation of motion of spin-dynamics. We propose a constrained local moment (CLM) model in which specific orientational configurations are maintained by local transverse constraining fields that are obtained self-consistently. A general algorithm for finding the constraining fields is used and the existence of a CLM state is demonstrated for specific model problems including a cell of 512 Fe atoms for which the orientations of the magnetic moments are random.
引用
收藏
页码:665 / 673
页数:9
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