Physical and chemical properties of a Ga-doped ZnO crystal

First-principles calculations based on density functional theory and strengthened by Hartree-Fock computations have been performed to study a Ga-doped wurtzite-type ZnO crystal. The large 108-atom supercell used throughout this work allows one to model a single point defect within the periodic super...

• Κύριος συγγραφέας: Stashans, A. (author)
• Άλλοι συγγραφείς: Rivera Escobar, R. (author), Olivos, K. (author)
• Μορφή: article
• Έκδοση: 2011
• Θέματα: zno; ga; doping; dft+u
• Διαθέσιμο Online: http://dspace.utpl.edu.ec/handle/123456789/19317