Variation of equation of state parameters in the Mg2(Si 1-xSnx) alloys
Type
ArticleKAUST Department
Physical Sciences and Engineering (PSE) DivisionMaterials Science and Engineering Program
Functional Nanomaterials and Devices Research Group
Computational Physics and Materials Science (CPMS)
Date
2010-08-03Permanent link to this record
http://hdl.handle.net/10754/561532
Metadata
Show full item recordAbstract
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 PublishingISSN
09538984PubMed ID
21403277ae974a485f413a2113503eed53cd6c53
10.1088/0953-8984/22/35/352204
Scopus Count
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