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Abstract:
A comprehensive study of the total energy of manganese-rich Heusler
compounds using density functional theory is presented. Starting from a
large set of cubic parent systems, the response to tetragonal
distortions is studied in detail. We single out the systems that remain
cubic from those that most likely become tetragonal. The driving force
of the tetragonal distortion and its effect on the magnetic properties,
especially where they deviate from the Slater-Pauling rule, as well as
the trends in the Curie temperatures, are highlighted. By means of
partial densities of states, the electronic structural changes reveal
the microscopic origin of the observed trends. We focus our attention on
the magnetocrystalline anisotropy and find astonishingly high values for
tetragonal Heusler compounds containing heavy transition metals
accompanied by low magnetic moments, which indicates that these
materials are promising candidates for spin-transfer-torque
magnetization-switching applications.
