Regensburg 2013 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 5: Focussed Session: Frontiers of Electronic Structure Theory I (jointly with HL and TT)
O 5.3: Vortrag
Montag, 11. März 2013, 11:15–11:30, H36
Fast ab-initio screening of magnetic properties applied to the design of new hard magnetic materials — •Nedko Drebov1, Christian Elsässer1, Lothar Kunz2, Alberto Martinez2, Takashi Shigematsu3, and Thomas Eckl2 — 1Fraunhofer IWM, Freiburg, Germany — 2Robert Bosch GmbH, Stuttgart, Germany — 3Bosch Corporation, Tokyo, Japan
We present a fast computational ab-initio screening method which we use for the identification of new permanent magnetic materials based on rare-earth (RE) and transition-metal (TM) elements.
The candidates for new hard magnetic phases with specific structures and compositions are selected from ab-initio screening of their magnetic properties by using the TB-LMTO-ASA method. This procedure considers a large variety of possible combinations of RE and TM elements. At rather low computational costs one can get sufficiently accurate magnetic moments and exchange coupling parameters to be subsequently used in the process of virtual material design.
The results for selected candidate phases are further refined with a more accurate ab-initio method without potential-shape approximation. The Curie temperatures of the phases can be estimated from the calculated magnetic moments and exchange coupling by means of Monte Carlo simulations.
Acknowledgement: This work was supported by the Co-Operative Project ’Suche nach neuen hartmagnetischen Phasen mit hoher Energiedichte (REleaMag)’ funded by the BMBF.