We have performed a systematic ab initio study of magnetism of the 3d transition metals (TM) from atom to monoatomic wire within density functional theory with generalized gradient approximation (GGA). The results show that the spin coupling has strong intraatomic exchange strengths about 1eV for isolated 3d TM atoms. The magnetic moments are distinctly lower than that of free atoms for all dimers except Mn2. All the 3d TM elements exhibit magnetic ground states in the linear wire structure.
XING -Hu
. From atom to monatomic wire: An ab initio study of magnetism in 3d transition metals[J]. Acta Metallurgica Sinica (English Letters), 2010
, 23(3)
: 191
-196
.
DOI: 10.11890/1006-7191-103-191
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