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.

Ab-initio calculation of phonon dispersions in II-VI semiconductors / Dal Corso, Andrea; Baroni, Stefano; Resta, R; de Gironcoli, Stefano Maria. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - 47:7(1993), pp. 3588-3592. [10.1103/PhysRevB.47.3588]

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

Dal Corso, Andrea;Baroni, Stefano;de Gironcoli, Stefano Maria
1993-01-01

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.
1993
47
7
3588
3592
http://link.aps.org/doi/10.1103/PhysRevB.47.3588
Dal Corso, Andrea; Baroni, Stefano; Resta, R; de Gironcoli, Stefano Maria
File in questo prodotto:
File Dimensione Formato  
PhysRevB.47.3588.1993.pdf

non disponibili

Tipologia: Versione Editoriale (PDF)
Licenza: Non specificato
Dimensione 219.4 kB
Formato Adobe PDF
219.4 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13428
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 216
  • ???jsp.display-item.citation.isi??? 174
social impact