论文标题
Zn的金属HCP相的总能量计算，分层和量子点限制
Total energy calculation for the metallic hcp phase of Zn in the bulk, layered, and quantum dot limits
论文作者
论文摘要
通过使用总能量计算，研究了Zn金属HCP相的结构和电子性能。从我们计算出的状态密度和电子带结构的密度来看，与先前的工作一致，Zn的散装杂交 - $ 4S $，$ 3P $和$ 3D $轨道。此外，我们发现该轨道杂交也是为单层，双层和量子点系统获得的。同时，我们发现Zn单层和双层系统显示了层状系统的电子特性，而量子点系统显示了针对0D系统预测的行为。
The structural and electronic properties of the metallic hcp phase of Zn in the bulk, monolayer, bilayer, and quantum dot limits have been studied by using total energy calculations. From our calculated density of states and electronic band structure, in agreement with previous work, bulk hybridization of the Zn--$4s$, $3p$, and $3d$ orbitals is obtained. Furthermore, we found that this orbital hybridization is also obtained for the monolayer, bilayer, and quantum dot systems. At the same time, we found that the Zn monolayer and bilayer systems show electronic properties characteristic of lamellar systems, while the quantum dot system shows the behavior predicted for a 0D system.
