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...

• Autore principale: Maldonado, F. (author)
• Altri autori: Stashans, A. (author)
• Natura: article
• Pubblicazione: 2009
• Soggetti: wurtzite; type zno; hartree; fock method; o vacancies; f centre
• Accesso online: http://dspace.utpl.edu.ec/handle/123456789/19277