TY - JOUR
T1 - Variation of equation of state parameters in the Mg2(Si 1-xSnx) alloys
AU - Pulikkotil, Jiji Thomas Joseph
AU - Alshareef, Husam N.
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2010/8/3
Y1 - 2010/8/3
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/561532
UR - https://iopscience.iop.org/article/10.1088/0953-8984/22/35/352204
UR - http://www.scopus.com/inward/record.url?scp=77957042948&partnerID=8YFLogxK
U2 - 10.1088/0953-8984/22/35/352204
DO - 10.1088/0953-8984/22/35/352204
M3 - Article
C2 - 21403277
SN - 0953-8984
VL - 22
SP - 352204
JO - Journal of Physics: Condensed Matter
JF - Journal of Physics: Condensed Matter
IS - 35
ER -