解析氧化钽（Ta2O5）的晶体结构和电子能带结构的相互作用。
Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5).
机构信息
Electronics Engineering Department, School of Sciences and Engineering, The American University in Cairo, New Cairo 11835, Egypt.
出版信息
Phys Chem Chem Phys. 2013 Feb 7;15(5):1352-7. doi: 10.1039/c2cp43492j.
PMID:23243661
Abstract
The band structure and bandgap of Ta(2)O(5) are extremely controversial issues. Herein, the use of a hybrid functional reduces the error in bandgap estimation from 95% to 5% resulting in a bandgap of 3.7 eV. This is expected to help controlling the electronic and structural properties of the material.
摘要
Ta(2)O(5) 的能带结构和带隙是极具争议的问题。在此，我们使用杂化泛函将带隙的预估误差从 95%降低到 5%，得到 3.7eV 的带隙值。这有望帮助控制材料的电子和结构性能。
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