Lattice dynamics and stability of CuInSe2

Autor(en): Postnikov, AV
Yakushev, MV
Stichwörter: ab initio calculations; chalcogenides; Materials Science; Materials Science, Coatings & Films; Materials Science, Multidisciplinary; Physics; Physics, Applied; Physics, Condensed Matter; SEMICONDUCTORS
Erscheinungsdatum: 2004
Volumen: 451
Ausgabe: SI
Startseite: 141
Seitenende: 144
As a necessary step for envisaged ab initio studies of defects in CuInSe2 in a supercell approach, we performed optimization of lattice parameters and calculated F-TO phonons in a perfect crystal. Calculations have been done within the density functional theory, using norm-conserving pseudopotentials and basis set of atom-centered numerical functions (the SIESTA method). Lattice parameters yield good agreement with experimental measurements as well as with other recent calculations. The calculated phonon frequencies agree well with experimental values for the majority of modes but exhibit deviations in other cases, notably for modes where the scattering of experimental data is the largest, thus strongly indicating an anharmonic character of these modes. We demonstrate that the accuracy of the SIESTA method for the study of structure and lattice dynamics of CuInSe2 is not inferior to plane-wave approaches. (C) 2003 Elsevier B.V. All rights reserved.
Symposium on Thin Film and Nano-Structured Materials for Photovoltaics, Strasbourg, FRANCE, JUN, 2003
ISSN: 00406090
DOI: 10.1016/j.tsf.2003.11.005

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