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...

• Autor Principal: Maldonado, F. (author)
• Outros autores: Stashans, A. (author)
• Formato: article
• Publicado: 2009
• Subjects: wurtzite; type zno; hartree; fock method; o vacancies; f centre
• Acceso en liña: http://dspace.utpl.edu.ec/handle/123456789/19277