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    Variation of equation of state parameters in the Mg2(Si 1-xSnx) alloys

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    Type
    Article
    Authors
    Pulikkotil, Jiji Thomas Joseph
    Alshareef, Husam N. cc
    Schwingenschlögl, Udo cc
    KAUST Department
    Physical Sciences and Engineering (PSE) Division
    Materials Science and Engineering Program
    Functional Nanomaterials and Devices Research Group
    Computational Physics and Materials Science (CPMS)
    Date
    2010-08-03
    Permanent link to this record
    http://hdl.handle.net/10754/561532
    
    Metadata
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    Abstract
    Thermoelectric performance peaks up for intermediate Mg2(Si 1-x:Snx) alloys, but not for isomorphic and isoelectronic Mg2(Si1-xGex) alloys. A comparative study of the equation of state parameters is performed using density functional theory, Green's function technique, and the coherent potential approximation. Anomalous variation of the bulk modulus is found in Mg2(Si1-xSn x) but not in the Mg2(Si1-xGex) analogs. Assuming a Debye model, linear variations of the unit cell volume and pressure derivative of the bulk modulus suggest that lattice effects are important for the thermoelectric response. From the electronic structure perspective, Mg2(Si1-xSnx) is distinguished by a strong renormalization of the anion-anion hybridization. © 2010 IOP Publishing Ltd.
    Publisher
    IOP Publishing
    Journal
    Journal of Physics: Condensed Matter
    ISSN
    09538984
    DOI
    10.1088/0953-8984/22/35/352204
    PubMed ID
    21403277
    ae974a485f413a2113503eed53cd6c53
    10.1088/0953-8984/22/35/352204
    Scopus Count
    Collections
    Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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