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Issue 5, 2013
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Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)

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Abstract

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.

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

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Publication details

The article was received on 03 Oct 2012, accepted on 26 Nov 2012 and first published on 14 Dec 2012


Article type: Communication
DOI: 10.1039/C2CP43492J
Citation: Phys. Chem. Chem. Phys., 2013,15, 1352-1357
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    Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)

    R. Nashed, W. M. I. Hassan, Y. Ismail and N. K. Allam, Phys. Chem. Chem. Phys., 2013, 15, 1352
    DOI: 10.1039/C2CP43492J

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