First-principle calculations of crystal structures, electronic structures, and optical properties of RETaO4 (RE = Y, La, Sm, Eu, Dy, Er)

Zhuang Ma; Jiayi Zheng; Song Wang; Lihong Gao

doi:10.1117/1.OE.57.1.017107

11 January 2018 First-principle calculations of crystal structures, electronic structures, and optical properties of RETaO4 (RE = Y, La, Sm, Eu, Dy, Er)

Zhuang Ma, Jiayi Zheng, Song Wang, Lihong Gao

Author Affiliations +

Optical Engineering, Vol. 57, Issue 1, 017107 (January 2018). https://doi.org/10.1117/1.OE.57.1.017107

Abstract

It is an effective method to protect components from high power laser damage using high reflective materials. The rare earth tantalates RETaO4 with high dielectric constant suggests that they may have very high reflectivity, according to the relationship between dielectric constant and reflectivity. The crystal structures, electronic structures, and optical properties of RETaO4 (RE=Y, La, Sm, Eu, Dy, Er) have been studied by first-principle calculations. With the increasing atomic number of RE (i.e., the number of 4f electrons), a 4f electron shell moves from the bottom of conduction band to the forbidden gap and then to the valence band. The relationship between the electronic structures and optical properties is explored. The electron transitions among O 2p states, RE 4f states, and Ta 5d states have a key effect on optical properties such as dielectric function, absorption coefficient, and reflectivity. For the series of RETaO4, the appearance of the 4f electronic states will obviously promote the improvement of reflectivity. When the 4f states appear at the middle of the forbidden gap, the reflectivity reaches the maximum. The reflectivity of EuTaO4 at 1064 nm is up to 93.47%, indicating that it has potential applications in the antilaser radiation area.

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Zhuang Ma, Jiayi Zheng, Song Wang, and Lihong Gao "First-principle calculations of crystal structures, electronic structures, and optical properties of RETaO4 (RE = Y, La, Sm, Eu, Dy, Er)," Optical Engineering 57(1), 017107 (11 January 2018). https://doi.org/10.1117/1.OE.57.1.017107

Received: 7 July 2017; Accepted: 19 December 2017; Published: 11 January 2018

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