Journal Article

PreJuSER-46384

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Constrained spin-density functional theory for excited magnetic configurations in an adiabatic approximation

Singer, R. ; Fähnle, M. ; Bihlmayer, G.FZJ*

2005
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/1415  doi:10.1103/PhysRevB.71.214435

Abstract: The magnetic energy and the magnitudes of the magnetic moments are calculated for excited magnetic configurations with strong moment cantings. The calculations are performed by use of an exact constraining scheme for the moments via constraining fields, and by use of an approximate constraining scheme via the prescription of the local spin quantization axes in the spin atomic sphere approximation. It is shown that the latter constraining scheme becomes totally inadequate for systems with strong moment cantings. When increasing the degree of moment canting, the magnitudes of the moments remain rather stable for Fe but become completely unstable for Ni while for Co the situation is in between the two cases.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Theorie I (IFF-TH-I)

Research Program(s):

1. Kondensierte Materie (M02)

Appears in the scientific report 2005
Notes: This version is available at the following Publisher URL: http://prb.aps.org

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