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...

• Hlavní autor: Maldonado, F. (author)
• Další autoři: Stashans, A. (author)
• Médium: article
• Vydáno: 2009
• Témata: wurtzite; type zno; hartree; fock method; o vacancies; f centre
• On-line přístup: http://dspace.utpl.edu.ec/handle/123456789/19277