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Ab-initio calculation of phonon dispersions in II-VI semiconductors

Dal Corso, Andrea
•
Baroni, Stefano
•
Resta R
•
de Gironcoli, Stefano Maria
1993
  • journal article

Periodico
PHYSICAL REVIEW. B, CONDENSED MATTER
Abstract
The vibrational properties of ZnSe, ZnTe, CdSe, and CdTe are determined by density-functional perturbation theory. To this end we have generalized this method so as to explicitly account for the nonlinear core correction to the exchange and correlation energy of systems treated with pseudopotentials. Furthermore, we have implemented a method to enhance the transferability of pseudopotentials of group-II atoms with shallow d electrons frozen in the core. The accuracy obtained in this way is similar to that previously achieved for elemental and III-V semiconductors.
DOI
10.1103/PhysRevB.47.3588
WOS
WOS:A1993KP08600013
Archivio
http://hdl.handle.net/20.500.11767/13428
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-0005054939
http://link.aps.org/doi/10.1103/PhysRevB.47.3588
Diritti
closed access
Soggetti
  • Settore FIS/03 - Fisi...

Web of Science© citazioni
174
Data di acquisizione
Mar 16, 2024
Visualizzazioni
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Data di acquisizione
Apr 19, 2024
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