Magnetic reconstructions at the surface of the B2 FeV alloy

Autor:	M. Benakki, F. Amalou, S. Bouarab, M. Talanana, Claude Demangeat
Rok vydání:	2001
Předmět:	Materials science Magnetic moment Condensed matter physics Magnetic structure Ab initio quantum chemistry methods Atom Ab initio Antiferromagnetism Condensed Matter Physics Ground state Surface reconstruction Electronic Optical and Magnetic Materials
Zdroj:	The European Physical Journal B. 22:497-503
ISSN:	1434-6028
Popis:	We present an ab initio study of the magnetic surface reconstructions of the B2 FeV alloy using a self-consistent tight-binding linearized muffin tin orbital method developed in the atomic spheres approximation. For (001) and (111), the surface reconstruction stabilizes configurations unstable in the bulk alloy. When Fe is at the (001) surface, a c(222) in-plane antiferromagnetic order is found to be the ground state with magnetic moments of -2.32 µ_B and 2.27 µ_B. A p(121) O ferromagnetic order is displayed in case of V toplayer with a magnetic moment of -1.83 µ_B. At the (111) surface, we obtain for Fe toplayer two solutions p(121)N and p(221). The configuration p(121)N is found to be the ground state with a magnetic moment per atom of 2.34 µ_B. For V toplayer, only the p(121) O solution is obtained with a moment of -0.84 µ_B. In all cases, the Fe-V coupling is always antiparallel like in the bulk. Our results are discussed and compared to experiments.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b4ac3c6a0807839ff604ce044552618 https://doi.org/10.1007/s100510170100 Zobrazit plný text záznamu Full text from SpringerLink