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.
Gillessen
Michael
M
Institute of Inorganic Chemistry, RWTH Aachen University, Aachen 52056, Germany.
Dronskowski
Richard
R
D000497:Alloys / Q000737:chemistry*; D003198:Computer Simulation; D008280:Magnetics; D008956:Models, Chemical
D000497:Alloys