Wannier orbitals and bonding properties of interstitial and antisite defects in GaN
Wannier orbitals and bonding properties of interstitial and antisite defects in GaN
复制标题
DOI：
10.1063/1.1827932
复制
发表时间：
2004-12
影响因子：
4
通讯作者：
F. Gao;E. Bylaska;A. El-Azab;W. J. Weber
中科院分区：
文献类型：
--
作者：
F. Gao;E. Bylaska;A. El-Azab;W. J. Weber
本征间隙和反位缺陷在GaN中已经使用密度泛函理论（DFT）进行了研究，其配置，电子结构和成键特性的特点，使用Wannier函数。所有的N个间隙组态最终都转变为N-N分裂轨道，在分裂轨道之间存在两个π轨道。Ga反位缺陷的弛豫也导致了N-N分裂组态的形成;然而，其局域Wannier轨道与N-N分裂间隙态有显著的不同。不同的局域Wannier轨道周围的Ga间隙配置表明，Ga间隙是在GaN中的关键缺陷。最显著的特点是Ga-Ga_（112）0 π分裂异质结可以桥接非键合Ga原子之间的差距，从而在GaN中形成沿着π_（112）0 π方向的四个类金属键合Ga原子链，这可能表现出量子特性。
Intrinsic interstitial and antisite defects in GaN have been studied using density functional theory (DFT), and their configurations, electronic structures, and bonding properties have been characterized using the Wannier function. All N interstitial configurations eventually transform into N–N split interstitials, between which two π orbitals exist. The relaxation of a Ga antisite defect also leads to the formation of a N–N split configuration; however, its local Wannier orbitals are remarkably different from the N–N split interstitial. The different local Wannier orbitals around Ga interstitial configurations demonstrate that Ga interstitials are critical defects in GaN. The most striking feature is that Ga–Ga⟨112¯0⟩ split interstitials can bridge the gap between nonbonded Ga atoms, thereby leading to a chain of four metallic-like-bonded Ga atoms along the ⟨112¯0⟩ direction in GaN, which may exhibit quantum properties.