Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 5, Pages 1352-1357Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp43492j
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Funding
- American University in Cairo
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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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