Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)

作者：Nashed Ramy; Hassan Walid M I; Ismail Yehea; Allam Nageh K^*

来源：Physical Chemistry Chemical Physics, 2013, 15(5): 1352-1357.

DOI：10.1039/c2cp43492j

The band structure and bandgap of Ta2O5 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.

• 出版日期2013