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Issue 7, 2018
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Theoretical and experimental studies of Ba2SmTaO6 on crystal structure, electronic structure and optical properties

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Abstract

The crystal structure, electronic structure and optical properties of Ba2SmTaO6 have been studied by first-principles calculation, including GGA and GGA+U, as well as by experimental methods. The calculated lattice parameters are in good agreement with the previously reported values. First-principles calculation provides considerable insight into the relationship between electronic structure and optical properties. The electronic transitions 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 phases of Ba2SmTaO6 have a particularly high reflectance (up to 97% at 1.06 μm). This high reflectance, which is comparable to metallic materials, makes Ba2SmTaO6 a good candidate for potential applications in the anti-infrared radiation area.

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

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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, 2018,6, 1806-1814
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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, 2018, 6, 1806
    DOI: 10.1039/C7TC05171A

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