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Density functional study of structural, electronic and magnetic properties of new half-metallic ferromagnetic double perovskite Sr2MnVO6
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Shahrood Univ Technol, Fac Phys, Shahrood, Iran.
Shahrood Univ Technol, Fac Phys, Shahrood, Iran.
Shahrood Univ Technol, Fac Phys, Shahrood, Iran.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2019 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 31, no 47, article id 475501Article in journal (Refereed) Published
Abstract [en]

In this paper, a new half-metallic (HM) double perovskite compound is predicted with the simultaneous presence of ferromagnetism and polar distortion. The structural, electronic and magnetic properties of Sr2MnVO6 (SMVO) are calculated by density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA + U approaches, where U is the on-site Coulomb interaction parameter. Different orderings of B (B') cationic sites in A(2)BB'O-6 double perovskite structure are evaluated, including rocksalt, columnar and layered arrangements for cubic, monoclinic and tetragonal crystal structures. It is found that the most stable ordering is obtained when B and B' are placed in a layered type ordering for a tetragonal crystal structure with I4/m space group, which is confirmed by phonon calculations. The B-site ordering of the Mn3+ and V5+ ions in a layered configuration leads to ferromagnetically coupled magnetic moments of 4.17 mu(B) at Mn site and 0.23 mu(B) at V site. Finally, SMVO is found to be a half-metallic ferromagnetic (HM-FM) compound with a band gap of 0.65 eV in a spin down channel with off-centered displacement of V atoms in the octahedral cage (second order Jahn-Teller effect) which can cause ferroelectricity. Therefore, SMVO is predicted to be a polar HM material and a promising candidate for multiferroic property with potential application in spintronics.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2019. Vol. 31, no 47, article id 475501
Keywords [en]
double perovskite Sr2MnVO6, multiferroics, half-metallic, density functional theory
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-393714DOI: 10.1088/1361-648X/ab35f7ISI: 000482531700001PubMedID: 31349237OAI: oai:DiVA.org:uu-393714DiVA, id: diva2:1355588
Funder
Swedish Research Council, 2016-05366Swedish Research Council, 2017-05447Available from: 2019-09-30 Created: 2019-09-30 Last updated: 2019-09-30Bibliographically approved

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Wang, DuoSanyal, Biplab

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