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Theoretical and experimental studies of Ba2SmTaO6 on crystal structure, electronic structure and optical properties

Abstract

The crystal structure, electronic structure and optical properties of Ba2SmTaO6 have been studied by first-principle calculation, including GGA and GGA+U, as well as experimental method. The calculated lattice parameters are in good agreement with the previously reported values. First-principle calculation provides considerable insight into the relationship between electronic structure and optical properties. The transitions of electronics among O 2p states, Sm 4f states and Ta 5d states play a key role in optical properties including dielectric function, refractive index, absorption coefficient and reflectance. The results confirmed that both tetragonal and cubic phase of Ba2SmTaO6 have a particularly high reflectance (up to 97% at 1.06μm). This high reflectance, which is comparable to metallic materials, makes Ba2SmTaO6 good candidates for potential applications in the anti-infrared radiation area.

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Publication details

The article was received on 13 Nov 2017, accepted on 20 Dec 2017 and first published on 21 Dec 2017


Article type: Paper
DOI: 10.1039/C7TC05171A
Citation: J. Mater. Chem. C, 2017, Accepted Manuscript
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    Theoretical and experimental studies of Ba2SmTaO6 on crystal structure, electronic structure and optical properties

    J. Zheng, S. Wang, L. GAO, Z. Ma, F. Wang and J. Wang, J. Mater. Chem. C, 2017, Accepted Manuscript , DOI: 10.1039/C7TC05171A

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