Calcium filled skutterudites CaxCo4Sb12: effect of the computational approach on the ab-initio modeled electronic transport properties (Contributo in atti di convegno)

Type
Label
  • Calcium filled skutterudites CaxCo4Sb12: effect of the computational approach on the ab-initio modeled electronic transport properties (Contributo in atti di convegno) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1088/1742-6596/117/1/012010 (literal)
Alternative label
  • Cenedese, S.; Bertini, L.; Gatti, C. (2008)
    Calcium filled skutterudites CaxCo4Sb12: effect of the computational approach on the ab-initio modeled electronic transport properties
    in Ab initio Simulation of Crystalline Solids: History and Prospects, Torino
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Cenedese, S.; Bertini, L.; Gatti, C. (literal)
Pagina inizio
  • 1 (literal)
Pagina fine
  • 8 (literal)
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  • 117 (literal)
Rivista
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  • Journal of Physics: Conference Series,2008, 117, 012010 (8 pp.). INSPEC:10180898 DOI: 10.1088/1742-6596/117/1/012010 (literal)
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  • 9 (literal)
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  • Fully filled CaCO/sub 4/Sb/sub 12/ system is selected as a test case for probing how the ab-initio modeled electronic transport properties are affected by the computational level. The periodic wave functions for the various adopted models are calculated by means of the density functional theory (DFT) approach using local gaussian atomic basis sets, while the relevant electronic transport properties are obtained from the band structure using the semi-classical Boltzmann transport theory. This two-step computational procedure is tested against the atomic basis set quality, the band structure adopted in the frozen band approach and the DFT functional form. From this extensive test, a reliable computational level for CaCO/sub 4/Sb/sub 12/ is identified and the experimental findings on the Ca-filled systems are discussed in the light of, and compared with, the results from computations. (literal)
Note
  • ISI Web of Science (WOS) (literal)
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  • [Cenedese, S.; Gatti, C.] Istituto di Scienze e Tecnologie Molecolari (CNR-ISTM), Via C. Golgi 19, 20133 Milano, Italy [Bertini, L.] Dipartimento di Biotecnologie e Bioscienze, Universit√† degli Studi di Milano Bicocca, Piazza della Scienza 2, 20156 Milano, Italy (literal)
Titolo
  • Calcium filled skutterudites CaxCo4Sb12: effect of the computational approach on the ab-initio modeled electronic transport properties (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autoriVolume
  • Ab initio simulation of Crystalline Solids : History and Prospects Contributions in honour of Cesare Pisani (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#curatoriVolume
  • Roberto Dovesi; Roberto Orlando; Carla Roetti (literal)
Abstract
  • Fully filled CaCo4Sb12 system is selected as a test case for probing how the ab-initio modeled electronic transport properties are affected by the computational level. The periodic wave functions for the various adopted models are calculated by means of the Density Functional Theory (DFT) approach using local gaussian atomic basis sets, while the relevant electronic transport properties are obtained from the band structure using the semi-classical Boltzmann transport theory. This two-step computational procedure is tested against the atomic basis set quality, the band structure adopted in the frozen band approach and the DFT functional form. From this extensive test, a reliable computational level for CaCo4Sb12 is identified and the experimental findings on the Ca-filled systems are discussed in the light of, and compared with, the results from computations. (literal)
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