Publications in Scientific Journals:

C. Ersan, S. Khmelevskyi, P. Mohn:
"Magnetism of cubic Mn-Ga-As compounds: an ab initio study";
Journal of Physics: Condensed Matter, 16 (2004), 5869 - 5882.

English abstract:
We present calculations of the electronic and magnetic structure of the cubic
phases of Mn-Ga-As and provide a systematic analysis of the magnetic
moment formation of Mn and the stability of its various ordered magnetic
configurations. We find that for high coordination number like for a bcc and
fcc environment, the Ga/As atoms form broad metallic-like sp bands which
interact with Mn. For most of these systems antiferromagnetic structures
are the most stable configurations. For AsMn in the ZnS structure we find
a half-metallicity both in the ferromagnetic and the [001] antiferromagnetic
modification. Calculations for Mn-GaAs supercells allow us to formulate a
possible mechanism to enhance the magnetic ordering temperature. Since the
stability of the ferromagnetic phase is found to depend strongly on the number of
excess electrons in the system, alloying with constituents with fewer electrons
than As could help to stabilize theFMstate and thusmight increase themagnetic
ordering temperature.

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