Variation of equation of state parameters in the Mg2(Si 1-xSnx) alloys
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Functional Nanomaterials and Devices Research Group
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2010-08-03Online Publication Date
2010-08-03Print Publication Date
2010-09-08Permanent 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.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:10.1088/0953-8984/22/35/352204Publisher
IOP PublishingPubMed ID
21403277ae974a485f413a2113503eed53cd6c53
10.1088/0953-8984/22/35/352204
Scopus Count
Related articles
- Synthesis and fundamental properties of stable Ph(3)SnSiH(3) and Ph(3)SnGeH(3) hydrides: model compounds for the design of Si-Ge-Sn photonic alloys.
- Authors: Tice JB, Chizmeshya AV, Groy TL, Kouvetakis J
- Issue date: 2009 Jul 6
- Molecular-based synthetic approach to new group IV materials for high-efficiency, low-cost solar cells and Si-based optoelectronics.
- Authors: Fang YY, Xie J, Tolle J, Roucka R, D'Costa VR, Chizmeshya AV, Menendez J, Kouvetakis J
- Issue date: 2008 Nov 26
- From chemistry to mechanics: bulk modulus evolution of Li-Si and Li-Sn alloys via the metallic electronegativity scale.
- Authors: Li K, Xie H, Liu J, Ma Z, Zhou Y, Xue D
- Issue date: 2013 Oct 28
- Composition-dependent band gaps and indirect-direct band gap transitions of group-IV semiconductor alloys.
- Authors: Zhu Z, Xiao J, Sun H, Hu Y, Cao R, Wang Y, Zhao L, Zhuang J
- Issue date: 2015 Sep 7
- High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides.
- Authors: Opahle I, Madsen GK, Drautz R
- Issue date: 2012 Dec 21