Oscillatory and sign-alternating behaviors of the Seebeck coefficients in carbon monatomic junctions
In the framework of density functional theory combined with the Lippmann-Schwinger formalism in scattering approaches, we calculate the Seebeck coefficients for carbon atom chains sandwiched between aluminum electrodes from first principles. The most striking feature is that the Seebeck coefficients...
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| Veröffentlicht in: | Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2013-09, Vol.88 (11), Article 115429 |
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| container_title | Physical review. B, Condensed matter and materials physics |
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| creator | Hsu, Bailey C. Yao, Hsuan-Te Liu, Wei-Lin Chen, Yu-Chang |
| description | In the framework of density functional theory combined with the Lippmann-Schwinger formalism in scattering approaches, we calculate the Seebeck coefficients for carbon atom chains sandwiched between aluminum electrodes from first principles. The most striking feature is that the Seebeck coefficients are length dependent, and can be negative (n type) or positive (p type) for odd- or even-numbered carbon atom chains. Alternating n-type and p-type material properties of carbon atom chains are due to the full- and half-filled [pi]*-orbital states near the chemical potential. |
| doi_str_mv | 10.1103/PhysRevB.88.115429 |
| format | Article |
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B, Condensed matter and materials physics</title><description>In the framework of density functional theory combined with the Lippmann-Schwinger formalism in scattering approaches, we calculate the Seebeck coefficients for carbon atom chains sandwiched between aluminum electrodes from first principles. The most striking feature is that the Seebeck coefficients are length dependent, and can be negative (n type) or positive (p type) for odd- or even-numbered carbon atom chains. Alternating n-type and p-type material properties of carbon atom chains are due to the full- and half-filled [pi]*-orbital states near the chemical potential.</description><subject>Aluminum</subject><subject>Atomic properties</subject><subject>Carbon</subject><subject>Condensed matter</subject><subject>Density functional theory</subject><subject>Electrodes</subject><subject>Formalism</subject><subject>Mathematical analysis</subject><issn>1098-0121</issn><issn>1550-235X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><recordid>eNo1kE9LAzEQxYMoWKtfwFOOXrYm2d1uctSiVShU_APeQjY7aVN3k5qkhX57I9XTDMN7w3s_hK4pmVBKytuX9SG-wv5-wnk-1BUTJ2hE65oUrKw_T_NOBC8IZfQcXcS4IYRWomIj1C2jtn2vkg8HrFyHo125QvUJglPJuhVuYa321oeIvcFpDfgNoAX9hbUHY6y24FLE1mGtQusdHnw2-sFqvNk5nax38RKdGdVHuPqbY_Tx-PA-eyoWy_nz7G5RaMZJylGbnImzac0UqZluBWMcSiWI0tCy6ZSXgjLNSkU70RENRrV1UylTNdAwI8oxujn-3Qb_vYOY5GCjhlzPgd9FSRsimtybNlnKjlIdfIwBjNwGO6hwkJTIX6TyH6nkXB6Rlj-cx21P</recordid><startdate>20130924</startdate><enddate>20130924</enddate><creator>Hsu, Bailey C.</creator><creator>Yao, Hsuan-Te</creator><creator>Liu, Wei-Lin</creator><creator>Chen, Yu-Chang</creator><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>H8D</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20130924</creationdate><title>Oscillatory and sign-alternating behaviors of the Seebeck coefficients in carbon monatomic junctions</title><author>Hsu, Bailey C. ; Yao, Hsuan-Te ; Liu, Wei-Lin ; Chen, Yu-Chang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c280t-23794282652a052cb9228e3a90aceb26683912c23a1d9d0cefab574af47e72f93</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Aluminum</topic><topic>Atomic properties</topic><topic>Carbon</topic><topic>Condensed matter</topic><topic>Density functional theory</topic><topic>Electrodes</topic><topic>Formalism</topic><topic>Mathematical analysis</topic><toplevel>online_resources</toplevel><creatorcontrib>Hsu, Bailey C.</creatorcontrib><creatorcontrib>Yao, Hsuan-Te</creatorcontrib><creatorcontrib>Liu, Wei-Lin</creatorcontrib><creatorcontrib>Chen, Yu-Chang</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Physical review. B, Condensed matter and materials physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Hsu, Bailey C.</au><au>Yao, Hsuan-Te</au><au>Liu, Wei-Lin</au><au>Chen, Yu-Chang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Oscillatory and sign-alternating behaviors of the Seebeck coefficients in carbon monatomic junctions</atitle><jtitle>Physical review. B, Condensed matter and materials physics</jtitle><date>2013-09-24</date><risdate>2013</risdate><volume>88</volume><issue>11</issue><artnum>115429</artnum><issn>1098-0121</issn><eissn>1550-235X</eissn><abstract>In the framework of density functional theory combined with the Lippmann-Schwinger formalism in scattering approaches, we calculate the Seebeck coefficients for carbon atom chains sandwiched between aluminum electrodes from first principles. The most striking feature is that the Seebeck coefficients are length dependent, and can be negative (n type) or positive (p type) for odd- or even-numbered carbon atom chains. Alternating n-type and p-type material properties of carbon atom chains are due to the full- and half-filled [pi]*-orbital states near the chemical potential.</abstract><doi>10.1103/PhysRevB.88.115429</doi></addata></record> |
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| ispartof | Physical review. B, Condensed matter and materials physics, 2013-09, Vol.88 (11), Article 115429 |
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| language | eng |
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| source | American Physical Society Journals |
| subjects | Aluminum Atomic properties Carbon Condensed matter Density functional theory Electrodes Formalism Mathematical analysis |
| title | Oscillatory and sign-alternating behaviors of the Seebeck coefficients in carbon monatomic junctions |
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