A Combinatorial Study of Full Heusler Alloys by First-Principles Computational Methods

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. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 1290-1299, 2009