Magnetics and magnetocaloric properties in disordered systems from first principles calculations

Orateur : Janusz TOBOLA (Faculty of Physics and Applied Computer Science, Krakow)

Results of ab initio calculations using Green function multiply scattering approach (KKR and KKR-CPA methods) will be presented as used in description of chemical and magnetic disorder in complex intermetallic alloys. Some recently investigated topics will be discussed as illustrative examples of this methodology : (i) highly disordered Fe-based sigma phases and resolving of Mossbauer spectra by computating hyperfine parameters ; (ii) magnetocaloric effect in MM’X compounds and modeling of ’paramagnetic-like’ state & entropy near F-P transition ; (iii) correlations between crystal stability, electronic structure and magnetic properties in high entropy alloys.

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