Atomistic modeling of the (a+c) -mixed dislocation core in wurtzite GaN
Atomistic modeling of the (a+c) -mixed dislocation core in wurtzite GaN
复制标题
纤锌矿 GaN 中 (a c) 混合位错核的原子建模
DOI：
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发表时间：
2007
期刊：
影响因子：
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通讯作者：
G. Nouet
中科院分区：
文献类型：
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作者：
I. Belabbas;A. Béré;Jun Chen;S. Petit;M. Belkhir;P. Ruterana;G. Nouet
对纤锌矿GaN中的$（\mathbf{a}+\mathbf{c}）$-混合位错芯进行了原子级模拟。从连续介质弹性理论框架下生成的模型出发，利用经验势和紧束缚从头算方法分别得到了两种核构型。最积极有利的核心与$5 scin 7$-原子环结构是完全协调没有错误的债券，而另一个复杂的双$5 scin 6$-原子环结构包含两行悬挂键。这两种核心配置都引入了空态，分布在带隙的上半部分。
An atomistic simulation of the threading $(\mathbf{a}+\mathbf{c})$-mixed dislocation core in wurtzite GaN has been carried out. Starting from models generated in the framework of continuum elasticity theory, two core configurations are obtained independently by using an empirical potential and a tight-binding based ab initio method. The most energetically favorable core with a $5∕7$-atoms ring structure is fully coordinated without wrong bonds, whereas the other with a complex double $5∕6$-atoms ring structure contains two rows of dangling bonds. Both core configurations introduce empty states spread over the upper half of the band gap.