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

Jiji Thomas Joseph Pulikkotil, Husam N. Alshareef, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)352204
JournalJournal of Physics: Condensed Matter
Volume22
Issue number35
DOIs
StatePublished - Aug 3 2010

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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