Chemical, Materials and Biomolecular Engineering, University of Connecticut, Storrs, Connecticut 06269, USA.
Phys Rev Lett. 2012 Feb 10;108(6):066404. doi: 10.1103/PhysRevLett.108.066404. Epub 2012 Feb 9.
We propose a powerful scheme to accurately determine the formation energy and thermodynamic charge transition levels of point defects in nonmetals. Previously unknown correlations between defect properties and the valence-band width of the defect-free host material are identified allowing for a determination of the former via an accurate knowledge of the latter. These correlations are identified through a series of hybrid density-functional theory computations and an unbiased exploration of the parameter space that defines the Hyde-Scuseria-Ernzerhof family of hybrid functionals. The applicability of this paradigm is demonstrated for point defects in Si, Ge, ZnO, and ZrO2.
我们提出了一种强大的方案，可以准确地确定非金属中点缺陷的形成能和热力学电荷跃迁能级。通过对无缺陷主材料价带宽度的准确了解，确定了以前未知的缺陷性质与价带宽度之间的相关性，从而可以确定前者。这些相关性是通过一系列混合密度泛函理论计算和对定义 Hyde-Scuseria-Ernzerhof 混合泛函家族的参数空间的无偏探索来确定的。该范例的适用性通过对 Si、Ge、ZnO 和 ZrO2 中的点缺陷进行了验证。
