The First-Principles Study of Bulk CaB6 and the Field Emission of CaB6 Nanowires Using the HCTH Functional
The First-Principles Study of Bulk CaB6 and the Field Emission of CaB6 Nanowires Using the HCTH Functional
复制标题
DOI：
10.1021/jp901965y
复制
发表时间：
2009-08
影响因子：
3.7
通讯作者：
Longhua Li;Ling Chen;Jun-Qian Li;Li‐Ming Wu
中科院分区：
文献类型：
--
作者：
Longhua Li;Ling Chen;Jun-Qian Li;Li‐Ming Wu
体相CaB_6的研究已经由GW、sX-LDA和WDA等方法完成，这些方法消耗了大量的计算机资源，并给出了一些不一致的结果。在这里，我们提出了一个整体的CaB 6的结构和电子性质的研究，利用改进的交换相关功能，Hamprecht-Cohen-Tozer-Handy，在DFT的框架内。这种方法产生的带隙与上述方法兼容，而且消耗的计算机资源少得多。我们计算的位置参数z与最新的实验值吻合得很好。作为这种新方法的第二个例子，CaB 6纳米线被设计用于可能的电子和场发射应用。研究了电场作用下CaB 6纳米线的几何形状和长度效应。我们的研究结果表明，CaB 6纳米线可能是一种替代的场发射电子源材料。
Bulk CaB6 has been previously studied by GW, sX-LDA, and WDA, which consume great computer resources and give some inconsistent results. Here, we present a study on the structure and electronic properties of bulk CaB6 utilizing an improved exchange−correlation functional, Hamprecht−Cohen−Tozer−Handy, within the framework of DFT. This new method generates compatible band gap with the above-mentioned methods and consumes much fewer computer resources. Our calculated positional parameter z agrees well with the latest experimental value. As a second example of this new method, CaB6 nanowires are designed for the possible electronic and field emission applications. The geometry and length effect of CaB6 nanowires are investigated under the electric field. Our results suggest that CaB6 nanowires may be an alternative field emission electron source material.