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Thickness‐dependent interface magnetism of Fe/Cr/Fe trilayers
Author(s) -
Man'kovsky S. V.,
Baldomir D.,
Pereiro M.
Publication year - 2002
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.10398
Subject(s) - magnetic moment , magnetism , condensed matter physics , density functional theory , ab initio , ab initio quantum chemistry methods , chemistry , materials science , electronic structure , computational chemistry , physics , molecule , organic chemistry
Electronic structure and magnetic properties of Fe N /Cr 3 /Fe N bcc(100) trilayers ( N is the number of atomic layers) are studied on the basis of ab initio calculations performed within the framework of the density functional theory in the local spin density approximation, using the full‐potential LAPW method in slab geometry. According to our calculations, the magnetic moment of a surface Fe layer increases monotonically from 2.45 μ B for N = 1 to 2.92 μ B for N = 3 and practically does not change at further increase of the Fe film thickness. However, the magnetic moment in the interface Fe layer changes nonmonotonically with the Fe film thickness increase and is close to the surface value at N = 5 and 7. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003