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

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    Type
    Article
    Authors
    Wang, Hao
    Schuster, Cosima B.
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2012-02
    Permanent link to this record
    http://hdl.handle.net/10754/562075
    
    Metadata
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    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.
    Citation
    Wang, H., Schuster, C., & Schwingenschlögl, U. (2012). First principles description of the insulator–metal transition in europium monoxide. Chemical Physics Letters, 524, 68–72. doi:10.1016/j.cplett.2011.12.034
    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.
    Publisher
    Elsevier BV
    Journal
    Chemical Physics Letters
    DOI
    10.1016/j.cplett.2011.12.034
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.cplett.2011.12.034
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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