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A combinatorial study of full Heusler alloys by first‐principles computational methods
Author(s) -
Gilleßen Michael,
Dronskowski Richard
Publication year - 2009
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.21152
Subject(s) - metastability , intermetallic , magnetic moment , valence electron , condensed matter physics , wave function , lattice (music) , materials science , electron , atomic physics , physics , quantum mechanics , metallurgy , alloy , acoustics
A combinatorial scan of a total of 810 full Heusler alloys is performed on the basis of first‐principles (GGA) total‐energy calculations using pseudopotentials and plane waves to predict their lattice parameters and magnetic moments. About 60% of the investigated intermetallics turn out as being thermochemically stable with respect to the constituting elements. The presentation of the calculated magnetic moments in a periodic system of full Heusler phases is accomplished and yields periodic trends for the physical properties as a function of their compositions and as a function of the valence‐electron concentration within a modified Slater‐Pauling scheme. In addition, hot synthetic spots with respect to magnetically interesting stable and also presumably metastable phases are identified to propose new and economically lucrative synthetic targets, and a series of new rhodium‐containing phases is analyzed in depth with respect to their electronic structures. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009