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Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)
Journal article   Peer reviewed

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

Ramy Nashed, Walid M. I. Hassan, Yehea Ismail and Nageh K. Allam
Physical chemistry chemical physics : PCCP, Vol.15(5), pp.1352-1357
07/02/2013
DOI: https://doi.org/10.1039/c2cp43492j
PMID: 23243661

Abstract

Chemistry Chemistry, Physical Physical Sciences Physics Physics, Atomic, Molecular & Chemical Science & Technology
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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