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The magnetic moments and their long‐range ordering for Fe atoms in a wide variety of metallic environments
Author(s) -
Ayuela A.,
March N. H.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22764
Subject(s) - tetragonal crystal system , antiferromagnetism , ferromagnetism , condensed matter physics , magnetic moment , metal , lattice (music) , impurity , density functional theory , materials science , chemistry , crystal structure , crystallography , computational chemistry , physics , organic chemistry , acoustics , metallurgy
The magnitudes of Fe magnetic moments, together with their long‐range ordering when appropriate, are compared and contrasted in a variety of metallic environments. Thus, Fe, in its stable body‐centered‐cubic (bcc) phase under ambient conditions, is considered under pressures p , which can yield different crystal structures at high p , including fcc. The modification of the ferromagnetism in bcc Fe is surveyed as one passes through a bc‐tetragonal lattice to the fcc form. In the latter, evidence is presented, both from theory and experiment, that the ordering is antiferromagnetic in character. Then, binary metallic alloys with Fe atoms as the majority component are considered, Fe–Co and Fe–Ga being focal points in both ordered and disordered materials. Finally, some discussion is given, involving again both experiment and theory, of the possible spin polarization of neighboring Cs atoms when Fe impurity atoms are inserted into the low conduction electron density characterizing this heavy alkali metal under ambient conditions. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010