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Electronic structure, chemical bonding, and finite‐temperature magnetic properties of full Heusler alloys
Author(s) -
Kurtulus Yasemin,
Gilleßen Michael,
Dronskowski Richard
Publication year - 2005
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20308
Subject(s) - antibonding molecular orbital , ferromagnetism , condensed matter physics , curie temperature , density functional theory , density of states , fermi level , electronic structure , atom (system on chip) , chemical bond , spin polarization , materials science , chemistry , atomic orbital , physics , computational chemistry , electron , quantum mechanics , computer science , embedded system
The electronic structure, chemical bonding, and magnetic properties of 15 full Heusler alloys X 2 MnZ have been studied on the basis of density‐functional theory using the TB‐LMTO‐ASA approach and the local‐density (LDA), as well as the generalized‐gradient approximation (GGA). Correlations between the chemical bondings derived from crystal orbital Hamilton population (COHP) analysis and magnetic phenomena are obvious, and different mechanisms leading to spin polarization and ferromagnetism are derived. As long as a magnetically active metal atom X is present, antibonding XX and XMn interactions at the Fermi level drive the systems into the ferromagnetic ground state; only if X is nonmagnetic (such as in Cu 2 MnZ), antibonding MnMn interactions arise, which again lead to ferromagnetism. Finite‐temperature effects (Curie temperatures) are analyzed using a mean‐field description, and a surprisingly simple (or, trivial) relationship between structural properties (MnMn interatomic distances) and T C is found, being of semiquantitative use for the prediction of the latter. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 90–102, 2006