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Electronic structure, mechanical and optical properties of In 2O3 with hybrid density functional (HSE06)
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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 density correlation functional (HSE06) is used to explore the electronic structure and optical properties of In2O 3, 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]
B. Hybrid density functional, C. Electronic structure, D. Mechanical properties, D. Optical properties
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:kth:diva-133181DOI: 10.1016/j.ssc.2013.08.020ISI: 000332019600009Scopus ID: 2-s2.0-84884618437OAI: oai:DiVA.org:kth-133181DiVA: diva2:659946
Funder
Swedish Research CouncilFormas
Note

QC 20131028

Available from: 2013-10-28 Created: 2013-10-28 Last updated: 2017-12-06Bibliographically approved

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