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dc.contributor.authorZhu, Z. H.en_US
dc.contributor.authorZhu, Chaoyuanen_US
dc.date.accessioned2014-12-08T15:13:20Z-
dc.date.available2014-12-08T15:13:20Z-
dc.date.issued2007-09-27en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://dx.doi.org/10.1021/jp073880den_US
dc.identifier.urihttp://hdl.handle.net/11536/10307-
dc.description.abstractThe thermoelectric effect of magnesium silicide is studied by using it thermodynamical method in the presence of an electric field. The thermoelectric potential is evaluated from the partial derivative of free energy with respect to charge in which the free energy is calculated at the B3LYP/6-31G(d,p) level of density functional theory. This free energy is also utilized to determine the average dipole moment from which the polarizability, alpha; molar polarization, Psi; and dielectric constant can be computed. The present calculation for the dielectric constant (similar to 24-20) is in very good agreement with the experimental value (20). This accurate dielectric constant can be used to derive the relation of the thermoelectric potential with respect to temperature, from which the thermoelectric power or the Seebeck coefficients are calculated. The present result shows good agreement with experiment measurement for the Seebeck coefficients. In comparison, that calculation from the energy band structure theory is far off from the experimental values.en_US
dc.language.isoen_USen_US
dc.titleThermodynamical study of the thermoelectric effect for magnesium silicideen_US
dc.typeArticleen_US
dc.identifier.doi10.1021/jp073880den_US
dc.identifier.journalJOURNAL OF PHYSICAL CHEMISTRY Aen_US
dc.citation.volume111en_US
dc.citation.issue38en_US
dc.citation.spage9362en_US
dc.citation.epage9366en_US
dc.contributor.department應用化學系分子科學碩博班zh_TW
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000249655600024-
dc.citation.woscount1-
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