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Ab initio screening methodology applied to the search for new permanent magnetic materials

Drebov, N.; Martinez-Limia, A.; Kunz, L.; Gola, A.; Shigematsu, T.; Eckl, T.; Gumbsch, P.; Elsässer, C.

In this paper a computational high-throughput screening (HTS) approach to the search for alternative permanent magnetic materials is presented. Systems considered for a start are binary intermetallic compounds composed of rare-earth (RE) and transition metal (TM) elements. With the tight-binding-linear muffin-tin-orbital-atomic-sphere-approximation (TBLMTO-ASA) method of density functional theory (DFT) a variety of RE–TM intermetallic phases is investigated and their magnetic properties are obtained at rather low computational costs. Next, interstitial elements such as boron, carbon and nitrogen in these phases are considered. For promising candidate phases with high and stable spontaneous ferromagnetic polarization, the calculated local magnetic moments and exchange coupling parameters, as obtained from TB-LMTO-ASA calculations, are then used for Monte Carlo simulations to identify candidates with sufficiently high Curie temperatures (Tc). Finally, magnetocrystalline anisotropy constants (K1) of the most promising candidate phases are calculated with accurate, potential-shape-unrestricted DFT calculations using the Vienna ab initio simulation package. ... mehr

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Verlagsausgabe §
DOI: 10.5445/IR/1000041071
Veröffentlicht am 27.04.2018
DOI: 10.1088/1367-2630/15/12/125023
Zitationen: 38
Web of Science
Zitationen: 37
Zitationen: 37
Cover der Publikation
Zugehörige Institution(en) am KIT Fakultät für Maschinenbau (MACH)
Institut für Angewandte Materialien - Zuverlässigkeit von Bauteilen und Systemen (IAM-ZBS)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2013
Sprache Englisch
Identifikator ISSN: 1367-2630
KITopen-ID: 1000041071
Erschienen in New Journal of Physics
Verlag IOP Publishing
Band 15
Seiten 125023
Nachgewiesen in Web of Science
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