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Vacancy induced magnetism in WO3
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. (Flerskalig materialmodellering)
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Oslo University, Norway. (Flerskalig materialmodellering)ORCID iD: 0000-0002-9050-5445
2013 (English)In: European Physical Journal B: Condensed Matter Physics, ISSN 1434-6028, E-ISSN 1434-6036, Vol. 86, no 6, 273- p.Article in journal (Refereed) Published
Abstract [en]

The possibility to obtain ferromagnetic (FM) phase from native defects in WO3 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 similar to 3.5 mu(B)/V-W with a local magnetic moment on the oxygen atoms of at most similar to 1 mu(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 WO3 structures with low crystalline symmetry. The results indicate that WO3:V-W cannot induce a hole-mediated FM phase, and instead V-W in WO3 induces a local magnetic moment on the unpaired states at surrounding O atoms.

Place, publisher, year, edition, pages
2013. Vol. 86, no 6, 273- p.
Keyword [en]
Augmented-Wave Method
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-125757DOI: 10.1140/epjb/e2013-40014-7ISI: 000321446200033Scopus ID: 2-s2.0-84898873846OAI: oai:DiVA.org:kth-125757DiVA: diva2:640582
Funder
Swedish Energy AgencySwedish Research Council
Note

QC 20130814

Available from: 2013-08-14 Created: 2013-08-13 Last updated: 2017-12-06Bibliographically approved

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