Structure and magnetism of small Gd and Fe nanoclusters: LDA plus U calculations

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We investigate the structure and magnetic characteristics of small metal nanoclusters consisting of Gd and/or Fe within the LIDA + U density-functional approach. Pure Gd and Fe nanoclusters have larger ferromagnetic moments than their respective bulk counterparts. Among binary Fe-Gd nanoclusters of dimers, trimers, and tetramers, the Fe-rich nanoclusters are energetically favored with relatively small ferromagnetic moments and the Gd-rich nanoclusters prefer antiferrimagnetic spin configurations, where Gd sites are spin up and Fe sites are spin down. (C) 2009 Elsevier Ltd. All rights reserved.
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Issue Date
2009-12
Language
English
Article Type
Article
Keywords

IRON CLUSTERS; ELECTRONIC-STRUCTURE; AGENTS; METAL; PSEUDOPOTENTIALS; COMPLEXES; SYSTEMS

Citation

SOLID STATE COMMUNICATIONS, v.149, no.45-46, pp.2058 - 2060

ISSN
0038-1098
DOI
10.1016/j.ssc.2009.08.022
URI
http://hdl.handle.net/10203/103063
Appears in Collection
PH-Journal Papers(저널논문)
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