First principles description of the insulator-metal transition in europium monoxide

Handle URI:
http://hdl.handle.net/10754/562075
Title:
First principles description of the insulator-metal transition in europium monoxide
Authors:
Wang, Hao; Schuster, Cosima B.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Europium monoxide, EuO, is a ferromagnetic insulator. Its electronic structure under pressure and doping is investigated by means of density functional theory. We employ spin polarized electronic structure calculations including onsite electron-electron interaction for the localized Eu 4f and 5d electrons. Our results show that under pressure the ferromagnetism is stable, both for hydrostatic and uniaxial pressure, while the compound undergoes an insulator-metal transition. The insulator-metal transition in O deficient and Gd doped EuO is reproduced for an impurity concentration of 6.25%. A 10 monolayer thick EuO(1 0 0) thin film is predicted to be an insulator with a narrow band gap of 0.08 eV. © 2011 Elsevier B.V. All rights reserved.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Elsevier
Journal:
Chemical Physics Letters
Issue Date:
Feb-2012
DOI:
10.1016/j.cplett.2011.12.034
Type:
Article
ISSN:
00092614
Sponsors:
We thank N. Jutong, S. Nazir, N. Singh, and Z.Y. Zhu for helpful suggestions, and KAUST Research Computing for providing computational resources. Financial support by the Deutsche Forschungsgemeinschaft (TRR 80) is acknowledged.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorWang, Haoen
dc.contributor.authorSchuster, Cosima B.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T09:44:09Zen
dc.date.available2015-08-03T09:44:09Zen
dc.date.issued2012-02en
dc.identifier.issn00092614en
dc.identifier.doi10.1016/j.cplett.2011.12.034en
dc.identifier.urihttp://hdl.handle.net/10754/562075en
dc.description.abstractEuropium monoxide, EuO, is a ferromagnetic insulator. Its electronic structure under pressure and doping is investigated by means of density functional theory. We employ spin polarized electronic structure calculations including onsite electron-electron interaction for the localized Eu 4f and 5d electrons. Our results show that under pressure the ferromagnetism is stable, both for hydrostatic and uniaxial pressure, while the compound undergoes an insulator-metal transition. The insulator-metal transition in O deficient and Gd doped EuO is reproduced for an impurity concentration of 6.25%. A 10 monolayer thick EuO(1 0 0) thin film is predicted to be an insulator with a narrow band gap of 0.08 eV. © 2011 Elsevier B.V. All rights reserved.en
dc.description.sponsorshipWe thank N. Jutong, S. Nazir, N. Singh, and Z.Y. Zhu for helpful suggestions, and KAUST Research Computing for providing computational resources. Financial support by the Deutsche Forschungsgemeinschaft (TRR 80) is acknowledged.en
dc.publisherElsevieren
dc.titleFirst principles description of the insulator-metal transition in europium monoxideen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalChemical Physics Lettersen
dc.contributor.institutionUniversität Augsburg, Institut für Physik, D-86135 Augsburg, Germanyen
kaust.authorWang, Haoen
kaust.authorSchwingenschlögl, Udoen
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