Ab-initio modeling of electronic transport properties in CaxCo4Sb12 : the effect of the computational approach (Abstract/Poster in atti di convegno)

Type

• Prodotto della ricerca (Classe)
• Abstract/Poster in atti di convegno (Classe)

Label

• Ab-initio modeling of electronic transport properties in CaxCo4Sb12 : the effect of the computational approach (Abstract/Poster in atti di convegno) (literal)

Anno

• 2005-01-01T00:00:00+01:00 (literal)

Alternative label

• Cenedese, S.; Bertini, L.; Gatti, C. (2005)
  Ab-initio modeling of electronic transport properties in CaxCo4Sb12 : the effect of the computational approach
  in rd European Conference on Thermoelectrics (ECT05), Nancy, Nancy, France, 1-2 September 2005
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Cenedese, S.; Bertini, L.; Gatti, C. (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni

• ECT05 Program&abstracts , P19 (literal)

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• 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 Density Functional Theory (DFT) approach using local gaussian atomic basis set, while the relevant electronic transport properties are obtained from the underlying band structure using the semi-classical Boltzmann transport theory. This two-step computational procedure is tested against the atomic basis set quality, the DFT functional form and the type of reference band structure used to obtain the optimal doping level in the frozen band approach. From this extensive test, a reliable computational level for CaxCo4Sb12 is identified and the recent experimental findings on the Ca-filled systems [1] are discussed in the light of, and compared with, the results from computations. Comparison of the calculated Seebeck coefficients with the available experimental values for several contents of the filler suggest that the Ca atom, analogously to La [2], has a lower maximal solubility in Co4Sb12 than claimed experimentally. [1] Puyet M. et al.; J. App. Phys. 95, 4852 (2004) [2] L. Bertini and C. Gatti; J. Chem. Phys. 121, 8983 (2004) (literal)

Note

• Abstract (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• CNR-ISTM, via Golgi 19, 20133 Milano, Italy (literal)

Titolo

• Ab-initio modeling of electronic transport properties in CaxCo4Sb12 : the effect of the computational approach (literal)

Prodotto di

• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)
• Institute of molecular science and technologies (ISTM) (Istituto)

Autore CNR

• CARLO EDOARDO GATTI (Persona)

Incoming links:

Prodotto

• Institute of molecular science and technologies (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• CARLO EDOARDO GATTI (Persona)