Electronic structure, mechanical and optical properties of In 2O3 with hybrid density functional (HSE06)
2013 (English)In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 172, 37-40 p.Article in journal (Refereed) Published
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.
B. Hybrid density functional, C. Electronic structure, D. Mechanical properties, D. Optical properties
Engineering and Technology
IdentifiersURN: urn:nbn:se:kth:diva-133181DOI: 10.1016/j.ssc.2013.08.020ISI: 000332019600009ScopusID: 2-s2.0-84884618437OAI: oai:DiVA.org:kth-133181DiVA: diva2:659946
FunderSwedish Research CouncilFormas
QC 201310282013-10-282013-10-282014-04-04Bibliographically approved