Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)
Literature Information
Walid M. I. Hassan, Yehea Ismail, Nageh K. Allam
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.
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