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

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.