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Electronic structure, mechanical and optical properties of In2O3 with hybrid density functional (HSE06)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2013 (English)In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 172, 37-40 p.Article in journal (Refereed) Published
Abstract [en]

In this study, the hybrid densily correlation functional (HSE06) is used to explore the eleclronic structure and optical properties of In2O3, on the basis of density functional theory (DFT). The calculated equilibrium lattice parameters, volume and bulk modulus of this compound, are comparable with the experimental results available in the literature. The bandgap of In2O3 has been a matter of debate in literatures. However, our calculated bandgap can bridge the gap between experiment and theory, and is in good agreement with the available experimental results. Furthermore, we calculate and analyze the optical and mechanical properties of this compound. We hope that our work will help to understand the correct electronic structure and optical properties of this compound.

Place, publisher, year, edition, pages
2013. Vol. 172, 37-40 p.
Keyword [en]
Hybrid density functional, Electronic structure, Mechanical properties, Optical properties
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:uu:diva-221700DOI: 10.1016/j.ssc.2013.08.020ISI: 000332019600009OAI: oai:DiVA.org:uu-221700DiVA: diva2:709957
Available from: 2014-04-03 Created: 2014-04-03 Last updated: 2017-12-05Bibliographically approved

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Ramzan, MuhammedLi, YunguoAhuja, Rajeev

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