六方AlN(0001)面极化性质的最大局域化Wannier函数方法研究
Polarization Properties of Hexagonal AlN(0001) Surface from Maximally Localized Wannier Functions
DOI: 10.12677/CMP.2019.81001, PDF,  被引量    科研立项经费支持
作者: 牛海波：西安交通大学城市学院，陕西 西安
关键词: AlN；极性面；最大局域化Wannier函数；Wannier中心；AlN； Polar Surface； Maximally Localized Wannier Function； Wannier Center
摘要: 采用最大局域化Wannier函数方法，研究了六方AlN(0001)面的电子结构及其极化性质。发现由于表面电荷重新分布及离子移动，表面的极化显著大于体相结构中的极化值。逐层分析表面结构极化性质的变化，发现极化迅速衰减，经过大约10 Å厚度，达到体相结构中的极化值。研究结果对于理解基于AlN的表面吸附以及薄膜科技应用有着指导意义。
Abstract: Using the maximally localized Wannier functions, polarization properties of hexagonal AlN(0001) surface was investigated. It was found that polarization of the surface layer is dramatically larger than that of the bulk due to the charge rearrangement and ions relaxation. Analyzing the polarization properties layer by layer, we found that the polarization value declines rapidly and approaches to the bulk value after about a depth of 10 Å. These findings are of guidance for un-derstanding the surface adsorption and thin film technology based on AlN.
文章引用：牛海波. 六方AlN(0001)面极化性质的最大局域化Wannier函数方法研究[J]. 凝聚态物理学进展, 2019, 8(1): 1-7. https://doi.org/10.12677/CMP.2019.81001

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