Spin-Polarized DFT Calculations and Magnetism
Rudolf Zeller
Institute of Solid State ResearchForschungszentrum J ̈ulich52425 J ̈ulich, Germany
E-mail: ru.zeller@fz-juelich.de
Institute of Solid State ResearchForschungszentrum J ̈ulich52425 J ̈ulich, Germany
E-mail: ru.zeller@fz-juelich.de
The main aim of this presentation is to give an introduction into spin-polarized density-functional-theory (DFT) calculations as a method to predict and understand the band mag-netism of itinerant electrons at zero temperature. It will be pointed out that, for instance theferromagnetism of Fe, Co, and Ni is correctly predicted by such calculations without adjustableparameters and that the results can be explained in terms of asimple Stoner model. For practi-cal applications it will be discussed why the convergence ofdensity-functional self-consistencyiterations can be very slow for magnetic systems and how thisproblem can be alleviated. Asillustrating examples of recent applications in computational nanoscience, results for magneticmonatomic rows on noble metal substrates will be presented.Finally it will be argued that themagnetism in certain materials, for instance in antiferromagnets, does not arise from rigid-bandshifts as in the Stoner model, but from covalent interactions between the electronic states of theparticipating atoms
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