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dc.contributor.authorPulikkotil, Jiji Thomas Joseph
dc.contributor.authorAlshareef, Husam N.
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-02T09:13:36Z
dc.date.available2015-08-02T09:13:36Z
dc.date.issued2010-08-03
dc.identifier.citationPulikkotil, J. J., Alshareef, H. N., & Schwingenschlögl, U. (2010). Variation of equation of state parameters in the Mg2(Si1 −xSnx) alloys. Journal of Physics: Condensed Matter, 22(35), 352204. doi:10.1088/0953-8984/22/35/352204
dc.identifier.issn09538984
dc.identifier.pmid21403277
dc.identifier.doi10.1088/0953-8984/22/35/352204
dc.identifier.urihttp://hdl.handle.net/10754/561532
dc.description.abstractThermoelectric 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.
dc.publisherIOP Publishing
dc.titleVariation of equation of state parameters in the Mg2(Si 1-xSnx) alloys
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentFunctional Nanomaterials and Devices Research Group
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJournal of Physics: Condensed Matter
kaust.personPulikkotil, Jiji Thomas Joseph
kaust.personAlshareef, Husam N.
kaust.personSchwingenschlögl, Udo
dc.date.published-online2010-08-03
dc.date.published-print2010-09-08


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