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A combinatorial study of inverse Heusler alloys by first‐principles computational methods
Author(s) -
Gilleßen Michael,
Dronskowski Richard
Publication year - 2010
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.21358
Subject(s) - tetragonal crystal system , inverse , magnetic moment , formula unit , valence (chemistry) , crystal structure , total energy , valence electron , condensed matter physics , crystallography , chemistry , materials science , mathematics , physics , electron , quantum mechanics , geometry , psychology , displacement (psychology) , psychotherapist
In continuation of our recent combinatorial work on 810 X 2 YZ full Heusler alloys, a computational study of the same class of materials but with the inverse (XY)XZ crystal structure has been performed on the basis of first‐principles (GGA) total‐energy calculations using pseudopotentials and plane waves. The predicted enthalpies of formation evidence 27 phases to be thermochemically stable against the elements and the regular X 2 YZ type. A chemical‐bonding study yields an inherent tendency for structural distortion in a majority of these alloys, and we predict the existence of the new tetragonal phase Fe 2 CuGa ( P 4 2 / ncm; a = 5.072 Å, c = 7.634 Å; c/a ≈ 1.51) with a saturation moment of μ = 4.69 μ B per formula unit. Thirteen more likewise new, isotypical phases are predicted to show essentially the same behavior. Six phases turn out to be the most stable in the inverse tetragonal arrangement. The course of the magnetic properties as a function of the valence‐electron concentration is analyzed using a Slater‐Pauling approach. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010