Simulation of pure and defective wurtzite-type ZnO

Simulation of pure and defective wurtzite-type ZnO

Changes in the structural and electronic properties of zinc oxide (ZnO) due to the O vacancy and F-centre were studied using a semi-empirical quantum-chemical approach based on Hartree-Fock theory. A periodic supercell of 128 atoms was exploited throughout the study. The semi-empirical parameters fo...

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Bibliographic Details
Main Author: Maldonado, F. (author)
Other Authors: Stashans, A. (author)
Format: article
Published: 2009
Subjects:
wurtzite
type zno
hartree
fock method
o vacancies
f centre
Online Access:http://dspace.utpl.edu.ec/handle/123456789/19277
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http://dspace.utpl.edu.ec/handle/123456789/19277

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