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

Handle URI:
http://hdl.handle.net/10754/561532
Title:
Variation of equation of state parameters in the Mg2(Si 1-xSnx) alloys
Authors:
Pulikkotil, Jiji Thomas Joseph; Alshareef, Husam N. ( 0000-0001-5029-2142 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
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)
Publisher:
IOP Publishing
Journal:
Journal of Physics: Condensed Matter
Issue Date:
3-Aug-2010
DOI:
10.1088/0953-8984/22/35/352204
Type:
Article
ISSN:
09538984
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.authorPulikkotil, Jiji Thomas Josephen
dc.contributor.authorAlshareef, Husam N.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-02T09:13:36Zen
dc.date.available2015-08-02T09:13:36Zen
dc.date.issued2010-08-03en
dc.identifier.issn09538984en
dc.identifier.doi10.1088/0953-8984/22/35/352204en
dc.identifier.urihttp://hdl.handle.net/10754/561532en
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.en
dc.publisherIOP Publishingen
dc.titleVariation of equation of state parameters in the Mg2(Si 1-xSnx) alloysen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentFunctional Nanomaterials and Devices Research Groupen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJournal of Physics: Condensed Matteren
kaust.authorPulikkotil, Jiji Thomas Josephen
kaust.authorAlshareef, Husam N.en
kaust.authorSchwingenschlögl, Udoen
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