First principles calculations of electronic structures and metal mobility of NaxSi46 and NaxSi34 clathrates

Conesa Cegarra, José Carlos and Tablero Crespo, César and Wahnón Benarroch, Perla (2004). First principles calculations of electronic structures and metal mobility of NaxSi46 and NaxSi34 clathrates. "The Journal of Chemical Physics", v. 120 (n. 13); pp. 6142-6151. ISSN 0021-9606. https://doi.org/10.1063/1.1650303.

Description

Title: First principles calculations of electronic structures and metal mobility of NaxSi46 and NaxSi34 clathrates
Author/s:
  • Conesa Cegarra, José Carlos
  • Tablero Crespo, César
  • Wahnón Benarroch, Perla
Item Type: Article
Título de Revista/Publicación: The Journal of Chemical Physics
Date: 2004
ISSN: 0021-9606
Volume: 120
Subjects:
Faculty: Instituto de Energía Solar (IES) (UPM)
Department: Otro
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

Energetics, geometry, electronic band structures, and charge transfer for NaxSi46 and NaxSi34 clathrates with different degrees of cavity filling by sodium, and the mobility of the Na atom inside the different cavities are studied using first principles density functional calculations within the generalized gradient approximation. The stabilization of the clathrate lattice and the cell volume variation upon the inclusion of Na ~which appears to move easily in the larger cavities of NaxSi34 , thus justifying the experimental observations! are discussed in connection with the onset of the repulsion between Na and Si for distances shorter than ;3.4 Å. For all degrees of filling of the different cavities examined we find that the electron population of the s orbitals in the partially ionized Na atoms increases with a decrease in the size of the cavity, and that the Na states contribute significantly to the density of states at the Fermi level and thus influence the properties of these compounds

Funding Projects

TypeCodeAcronymLeaderTitle
Government of SpainTIC2000-1339-C02-02UnspecifiedUnspecifiedUnspecified
FP5ENK6 CT200 00310MIBCELLUnspecifiedMetallic intermediate band solar cells for high efficiency and low cost in photovoltaics

More information

Item ID: 61512
DC Identifier: http://oa.upm.es/61512/
OAI Identifier: oai:oa.upm.es:61512
DOI: 10.1063/1.1650303
Official URL: https://aip.scitation.org/doi/abs/10.1063/1.1650303
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 20 Mar 2020 11:08
Last Modified: 20 Mar 2020 11:08
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