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Polarization, Dynamical Charge, and Bonding in Partly Covalent Polar Insulators

Published online by Cambridge University Press:  10 February 2011

R. Resta ,
S. Massidda ,
M. Posternak  and
A. Baldereschi
R. Resta
Affiliation:
INFM-Dipartimento di Fisica Teorica, Universitk di Trieste, 1-34014 Trieste, Italy
S. Massidda
Affiliation:
INFM-Dipartimento di Scienze Fisiche, Universith di Cagliari, 1-09124 Cagliari, Italy
M. Posternak
Affiliation:
Institut Romand de Recherche Numdrique en Physique des Matdriaux (IRRMA), CH-1015 Lausanne, Switzerland
A. Baldereschi
Affiliation:
Institut Romand de Recherche Numdrique en Physique des Matdriaux (IRRMA), CH-1015 Lausanne, Switzerland
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Abstract

We have investigated the macroscopic polarization and dynamical charges of some crystalline dielectrics presenting a mixed ionic/covalent character. First principles investigations have been done within the Hartree-Fock, LDA, and model GW approaches. All calculations have been performed on the same footing, using the all-electron FLAPW scheme. Apparently similar oxides have strikingly different behaviors: some (like the ferroelectric perovskites) have giant dynamical charges, while others (like ZnO) are quite normal and display dynamical charges close to the nominal static ones. We find the rationale for such differences.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 9
Copyright
Copyright © Materials Research Society 1996

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