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S. Khmelevskyi:
"First principles theories of magnetic phenomena in solid state materials";
Vortrag: Habilitandenseminar, TU Wien; 17.10.2013.

The application of first‐principles modeling of the electronic structure of solids allows to test old and
to provide new models of magnetic phenomena. In this talk I will overview the application of
quantum computational methods for the solution of the long standing problem of magnetically
driven anomalous thermal expansion in metals (so‐called INVAR problem), studies of the behavior of
metallic materials on the border of magnetic instabilities (itinerant electron metamagnetism) and
magnetically frustrated systems (including spin glasses). The most important point in the application
of first‐principles computational methodologies to solid state materials I see in the ability to provide
an understanding of relevant mechanisms responsible for physical effects for further
phenomenological modeling and the prediction of new materials with advanced properties for
applications. I will illustrate the former point by modeling Curie temperatures in pure metals and
intermetallic compounds and the investigation of magnetic anisotropy in practical antiferromagnetic
materials. The prediction of advanced materials with modern computational tools will be illustrated
by introduction of the novel high temperature antiferromagnetic MnAu2 and the quasi‐onedimensional
compound MnB4. The practical aspects of first‐principles theories will be sketched in
connection with emerging spintronics technologies and preparing the computational setup for
attacking the exchange spin bias problem.