论文标题
缺陷能量计算的收敛性
Convergence of defect energetics calculations
论文作者
论文摘要
在诸如六角硼（H-BN）等材料中缺陷的化学和光谱性出现的确定仍然是实验和理论的严重挑战。为了确定可靠计算的基本需求，我们考虑了H-BN中的模型缺陷$ v_n n_b $，其中硼替代硼的替代均伴有氮空位，检查其最低能源过渡，（1）2B1至（1）2A1。这提供了一个相对简单的测试系统，因为很难建模，并且可以主导缺陷光谱，这是一个很小的。我们使用群集和2D周期模型建立了相对于样本量的计算收敛，这是相对于数值问题的收敛性，例如使用平面波或高斯 - 基础 - 基础 - 基础 - 基础 - 基础 - 基础膨胀，以及相对于电子相关的处理。结果强烈表明，通过内在的方法论上的缺点，计算方法的不良性能降低了其他本质的缺陷。
Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. To establish basics needs for reliable calculations, we consider a model defect $V_N N_B$ in h-BN in which a boron-for-nitrogen substitution is accompanied by a nitrogen vacancy, examining its lowest-energy transition, (1)2B1 to (1)2A1. This provides a relatively simple test system as open-shell and charge-transfer effects, that are difficult to model and can dominate defect spectroscopy, are believed to be small. We establish calculation convergence with respect to sample size using both cluster and 2D-periodic models, convergence with respect to numerical issues such as use of plane-wave or Gaussian-basis-set expansions, and convergence with respect to the treatment of electron correlation. The results strongly suggest that poor performance of computational methods for defects of other natures arise through intrinsic methodological shortcomings.
