Ab initiocalculation of phonon dispersions in II-VI semiconductors

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.

Keywords

TransferabilitySemiconductorPerturbation theory (quantum mechanics)Ab initioCore electronDensity functional theoryPhononAtomic physicsElectronMaterials scienceAb initio quantum chemistry methodsCadmium telluride photovoltaicsPhysicsCondensed matter physicsMolecular physicsQuantum mechanicsNanotechnologyMolecule

Affiliated Institutions

Scuola Internazionale Superiore di Studi Avanzati IT

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Publication Info

Year: 1993
Type: article
Volume: 47
Issue: 7
Pages: 3588-3592
Citations: 243
Access: Closed

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APA Style

                            
                                
                                    Andrea Dal Corso, 
                                
                                    Stefano Baroni, 
                                
                                    Raffaele Resta
                                
                                et al.
                            
                            (1993). 
                            <i>Ab initio</i>calculation of phonon dispersions in II-VI semiconductors. 
                            Physical review. B, Condensed matter
                            , 47
                            (7)
                            , 3588-3592.
                            https://doi.org/10.1103/physrevb.47.3588
                        

Identifiers

DOI: 10.1103/physrevb.47.3588

<i>Ab initio</i>calculation of phonon dispersions in II-VI semiconductors