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

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.

Citation
Pulikkotil, 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

Publisher
IOP Publishing

Journal
Journal of Physics: Condensed Matter

DOI
10.1088/0953-8984/22/35/352204

PubMed ID
21403277

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