Electronic and thermoelectric properties of Ce3Te4 and La3Te4 computed with density functional theory with on-site Coulomb interaction correction

The electronic properties and Seebeck coefficients of Ce3Te4 and La3Te4 are computed using Density Functional Theory with on-site Coulomb interaction correction. We found that the Seebeck coefficients of Ce3Te4 and La3Te4 are almost equal at temperatures larger than the Curie temperature of Ce3Te4,...

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Veröffentlicht in:	Journal of applied physics 2014-10, Vol.116 (13)
Hauptverfasser:	Vo, Trinh, von Allmen, Paul, Huang, Chen-Kuo, Ma, James, Bux, Sabah, Fleurial, Jean-Pierre
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied physics Computation Curie temperature Density functional theory Ferromagnetism Seebeck effect
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container_title	Journal of applied physics
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creator	Vo, Trinh von Allmen, Paul Huang, Chen-Kuo Ma, James Bux, Sabah Fleurial, Jean-Pierre
description	The electronic properties and Seebeck coefficients of Ce3Te4 and La3Te4 are computed using Density Functional Theory with on-site Coulomb interaction correction. We found that the Seebeck coefficients of Ce3Te4 and La3Te4 are almost equal at temperatures larger than the Curie temperature of Ce3Te4, and in good agreement with the measurements reported by May et al. [Phys. Rev. B 86, 035135 (2012)]. At temperatures below the Curie temperature, the Seebeck coefficient of Ce3Te4 increases due to the ferromagnetic ordering, which leads the f-electron of Ce to contribute to the Seebeck coefficient in the relevant range of electron concentration.
doi_str_mv	10.1063/1.4896670
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We found that the Seebeck coefficients of Ce3Te4 and La3Te4 are almost equal at temperatures larger than the Curie temperature of Ce3Te4, and in good agreement with the measurements reported by May et al. [Phys. Rev. B 86, 035135 (2012)]. At temperatures below the Curie temperature, the Seebeck coefficient of Ce3Te4 increases due to the ferromagnetic ordering, which leads the f-electron of Ce to contribute to the Seebeck coefficient in the relevant range of electron concentration.</description><identifier>ISSN: 0021-8979</identifier><identifier>EISSN: 1089-7550</identifier><identifier>DOI: 10.1063/1.4896670</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Applied physics ; Computation ; Curie temperature ; Density functional theory ; Ferromagnetism ; Seebeck effect</subject><ispartof>Journal of applied physics, 2014-10, Vol.116 (13)</ispartof><rights>2014 AIP Publishing LLC.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c257t-527da1fb5070175f560a0a875f676d7ca9189ee931876643109462273f02aaf73</citedby><cites>FETCH-LOGICAL-c257t-527da1fb5070175f560a0a875f676d7ca9189ee931876643109462273f02aaf73</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Vo, Trinh</creatorcontrib><creatorcontrib>von Allmen, Paul</creatorcontrib><creatorcontrib>Huang, Chen-Kuo</creatorcontrib><creatorcontrib>Ma, James</creatorcontrib><creatorcontrib>Bux, Sabah</creatorcontrib><creatorcontrib>Fleurial, Jean-Pierre</creatorcontrib><title>Electronic and thermoelectric properties of Ce3Te4 and La3Te4 computed with density functional theory with on-site Coulomb interaction correction</title><title>Journal of applied physics</title><description>The electronic properties and Seebeck coefficients of Ce3Te4 and La3Te4 are computed using Density Functional Theory with on-site Coulomb interaction correction. 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We found that the Seebeck coefficients of Ce3Te4 and La3Te4 are almost equal at temperatures larger than the Curie temperature of Ce3Te4, and in good agreement with the measurements reported by May et al. [Phys. Rev. B 86, 035135 (2012)]. At temperatures below the Curie temperature, the Seebeck coefficient of Ce3Te4 increases due to the ferromagnetic ordering, which leads the f-electron of Ce to contribute to the Seebeck coefficient in the relevant range of electron concentration.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/1.4896670</doi></addata></record>
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subjects	Applied physics Computation Curie temperature Density functional theory Ferromagnetism Seebeck effect
title	Electronic and thermoelectric properties of Ce3Te4 and La3Te4 computed with density functional theory with on-site Coulomb interaction correction
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