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Title: Electronic structure and properties of Cu2O
Author: Ruiz Sabín, Eliseo
Álvarez, Santiago (Álvarez Reverter)
Alemany i Cahner, Pere
Evarestov, R. A. (Robert Aleksandrovich)
Keywords: Matèria condensada
Estructura electrònica
Condensed matter
Electronic structure
Issue Date: 1997
Publisher: The American Physical Society
Abstract: The structural and electronic properties of Cu2O have been investigated using the periodic Hartree-Fock method and a posteriori density-functional corrections. The lattice parameter, bulk modulus, and elastic constants have been calculated. The electronic structure of and bonding in Cu2O are analyzed and compared with x-ray photoelectron spectroscopy spectra, showing a good agreement for the valence-band states. To check the quality of the calculated electron density, static structure factors and Compton profiles have been calculated, showing a good agreement with the available experimental data. The effective electron and hole masses have been evaluated for Cu2O at the center of the Brillouin zone. The calculated interaction energy between the two interpenetrated frameworks in the cuprite structure is estimated to be around -6.0 kcal/mol per Cu2O formula. The bonding between the two independent frameworks has been analyzed using a bimolecular model and the results indicate an important role of d10-d10 type interactions between copper atoms.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 1997, vol. 56, núm. 12, p. 7189-7196.
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Física de la Matèria Condensada)

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