论文标题
计算出的电子顺磁共振$ g $ -tensor和锌空位的超精细参数以及ZnO中的N相关缺陷
Calculated electron paramagnetic resonance $g$-tensor and hyperfine parameters for zinc vacancy and N related defects in ZnO
论文作者
论文摘要
ZnO中的各种缺陷，专注于替代性n $ _o $和n $ _2 $在各个站点，O站点，间隙和Zn-Site的OTERICKIPLES计算研究，目的是了解电子progaragnetic Resonance（epr）中心在Zno中报告了N $ _2 $ in Zno和Onetrutional n on ositutional and ositeal n in oseSiteal n ossiteal n n $ _2 $。 $ g $张量是使用仪表计算的，包括投影仪增强波（GIPAW）方法，并与实验进行了比较。首先分析了免费n $ _2^+$和n $ _2^ - $ _2^ - $ g $ tensor及其在Gipaw理论中的各种贡献的贡献，以提供基准参考，以提供该方法的准确性和理解Zno中N $ _2 $行为的基线。该中心的EPR中心的N $ _2 $ in ZnO的现场位置的先前争议已解决。我们发现，Zn网站上的n $ _2 $主要是锌胶，就像它的自旋密度和$ g $ - tensor一样，而对于O-Site，它具有n $ _2 $ axis的型号，在基底飞机中躺在基底飞机上，并且单人占据了$π_g$ - Orbital沿{\ bf c} axis axis axis axis cans cans cans cans cans cans cass cassiment。对于间隙位置，如果N $ _2 $与周围环境没有强烈的相互作用，则没有发现差距，因此也没有可能的EPR中心。 n $ _o $和$ v_ Zn $的计算出的$ g $量表也与实验非常吻合。影响旋转密度定位的不同功能的效果显示出影响$ g $ tensor值的影响。
Various defects in ZnO, focused on substitutional N$_O$ and N$_2$ in various sites, O-site, interstitial and Zn-site are studied using first-principles calculations with the goal of understanding the electron paramagnetic resonance (EPR) center reported for N$_2$ in ZnO and substitutional N on the O-site. The $g$ tensors are calculated using the gauge including projector augmented wave (GIPAW) method and compared with experiments. The $g$-tensor of the free N$_2^+$ and N$_2^-$ radicals and their various contributions within the GIPAW theory are analyzed first to provide a baseline reference for the accuracy of the method and for understanding the N$_2$ behavior in ZnO. Previous controversies on the site location of N$_2$ in ZnO for this EPR center and on the shallow or deep nature and donor or acceptor nature of this center are resolved. We find that the N$_2$ on the Zn site is mostly zinc-vacancy like in its spin density and $g$-tensor, while for the O-site, a model with the N$_2$ axis lying in-the basal plane and the singly occupied $π_g$-orbital along the {\bf c} axis provides good agreement with experiment. For the interstitial location, if the N$_2$ is not strongly interacting with the surroundings, no levels in the gap are found and hence also no possible EPR center. The calculated $g$-tensors for N$_O$ and $V_ Zn$ are also found to be in good agreement with experiment. The effects of different functionals affecting the localization of the spin density are shown to affect the $g$-tensor values.
