Vacancy induced magnetism in WO 3

Gustavo Baldissera () and Clas Persson

The European Physical Journal B: Condensed Matter and Complex Systems, 2013, vol. 86, issue 6, 1-5

Abstract: The possibility to obtain ferromagnetic (FM) phase from native defects in WO 3 is investigated by theoretically analyzing six different crystalline structures. The local magnetic moment from vacancies is calculated using the projector augmented wave method in combination with the local spin density approximation including a Coulomb correction (LSDA + U) of the W d-states. We find that tungsten vacancies V W can induce a magnetic phase of ~3.5μ B /V W with a local magnetic moment on the oxygen atoms of at most ~1μ B /V W , whereas corresponding oxygen vacancies V O have no impact on the magnetic coupling. Intriguingly, although the six crystalline structures have very comparable bonds, the magnetic moment generated by the cation vacancies is different, showing higher local magnetic moments for WO 3 structures with low crystalline symmetry. The results indicate that WO 3 :V W cannot induce a hole-mediated FM phase, and instead V W in WO 3 induces a local magnetic moment on the unpaired states at surrounding O atoms. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1140/epjb/e2013-40014-7

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