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Ab initio investigation of the electronic structure of AgCl

type de publication      article dans une revue internationale avec comité de lecture
date de publication 2005
auteur(s) Zaoui Ali; Ferhat M.; Hugel J.
journal (abréviation) Superlattices and Microstructures (Superlattice Microst)
volume (numéro) 38 (1)
pages 57 – 68
résumé The structural and electronic behavior of a prototype silver halide, namely AgCl, has been investigated by means of the full-potential linearized augmented plane wave method with the local density approximation. The aim of our study is to focus on the influence of the d metal orbitals through a detailed analysis of the electronic energies. The presence the d Ag orbitals leads to a strong hybridization between them and the p halogen ones, giving rise to specific electronic states organization and charge distribution. As expected from its rock-salt structure, AgCl is as an ionic compound characterized by a mixed p–d top valence band.
mots clés Ab initio; Electronic structure; Band structure; AgCl
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