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Materials 2016, 9(1), 55; doi:10.3390/ma9010055

Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4

School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China
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Academic Editor: Lioz Etgar
Received: 24 November 2015 / Revised: 28 December 2015 / Accepted: 8 January 2016 / Published: 18 January 2016
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Abstract

The crystal structure, electronic structure and optical properties of SmTaO4 were identified through an experimental method and first principles calculation. X-ray powder diffraction (XRD) and a spectrophotometer were used to characterize the crystal structure, reflectivity and band gap of this material; furthermore, the electronic structure and optical properties were investigated according to three exchange-correlation potentials, LDA, GGA and GGA + U. Results show that the SmTaO4 calcined at 1400 °C with the solid-state reaction method is in monoclinic phase in the space group I2/a. In addition, the calculated lattice parameters are consistent with the experimental values. The electron transitions among the O 2p states, Sm 4f states and Ta 5d states play a key role in the dielectric function, refractive index, absorption coefficient and reflectivity of SmTaO4. The calculation of first principles provides considerable insight into the relationship between the electronic structure and optical properties of this material. View Full-Text
Keywords: crystal structure; electronic structure; optical properties; first principles calculation crystal structure; electronic structure; optical properties; first principles calculation
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Wang, S.; Jiang, M.; Gao, L.; Ma, Z.; Wang, F. Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4. Materials 2016, 9, 55.

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