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Issue 40, 2020
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Refractive properties of the α-BaGeO3 crystal and their origins: a density functional theory study

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Abstract

Birefringent crystals are often applied to manipulate polarized states of light, yet the birefringent crystals used in the important mid-IR region are scarce. α-BaGeO3 is a potential mid-IR birefringent crystal due to its high mid-IR transmittance and strong structural anisotropy. Here, on the basis of density functional theory (DFT) calculations, we report the refractive characteristics of α-BaGeO3. The crystal is a positive biaxial crystal with the optical principal axes x, y and z parallel to the crystallographic b axis, 2.5° off the a axis, and 19.3° off the c axis, respectively. In the mid-IR region, the principle refractive indices nx, ny and nz are about 1.6297, 1.6308, and 1.6848, respectively. The maximum birefringence is about 0.055 which emerges when a light beam propagates along the x axis. These results indicate that the α-BaGeO3 crystal is a promising birefringent crystal used in the mid-IR region. Interestingly, α-BaGeO3 is quite similar to a uniaxial crystal in refractive characteristics, which is due to its unique layer structure. The refractive characteristics of α-BaGeO3 are associated with the Ba–O bonds; their spatial orientations determine the optical anisotropy of the crystal.

Graphical abstract: Refractive properties of the α-BaGeO3 crystal and their origins: a density functional theory study

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Article information


Submitted
28 Aug 2020
Accepted
22 Sep 2020
First published
22 Sep 2020

CrystEngComm, 2020,22, 6620-6625
Article type
Paper

Refractive properties of the α-BaGeO3 crystal and their origins: a density functional theory study

S. Wan, S. Jiang, Y. Zeng and W. Luo, CrystEngComm, 2020, 22, 6620
DOI: 10.1039/D0CE01265C

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