School of Physics, Trinity College Dublin, Dublin 2, Ireland.
J Chem Phys. 2012 Aug 7;137(5):054709. doi: 10.1063/1.4739316.
Transition levels of defects are commonly calculated using either methods based on total energies of defects in relevant charge states or energy band single particle eigenvalues. The former method requires calculation of total energies of charged, perfect bulk supercells, as well as charged defect supercells, to obtain defect formation energies for various charge states. The latter method depends on Janak's theorem to obtain differences in defect formation energies for various charge states. Transition levels of V(Zn), V(O), and V(ZnO) vacancy defects in ZnO are calculated using both methods. The mean absolute deviation in transition level calculated using either method is 0.3 eV. Relative computational costs and accuracies of the methods are discussed.
通常使用基于相关电荷态缺陷的总能量或能带单粒子本征值的方法来计算缺陷的跃迁水平。前一种方法需要计算带电、完美的体超胞以及带电缺陷超胞的总能量，以获得各种电荷态的缺陷形成能。后一种方法依赖于 Janak 定理来获得各种电荷态的缺陷形成能的差异。使用这两种方法计算了 ZnO 中 V(Zn)、V(O)和 V(ZnO)空位缺陷的跃迁水平。使用任何一种方法计算的跃迁水平的平均绝对偏差为 0.3 eV。讨论了两种方法的相对计算成本和准确性。
