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Density functional theory calculations, growth, structure, and optical properties of birefringent LiNaV2O6

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Abstract

A congruent melting compound LiNaV2O6 has been synthesized by high-temperature solution reaction and it has been grown with sizes up to 11 × 6 × 2 mm3 by the top-seeded growth method for the first time. LiNaV2O6 crystallizes in the monoclinic system with space group C2/c, with a = 10.184(2) Å, b = 9.067(2) Å, c = 5.8324(11) Å, β = 108.965(14)°. UV-Vis-NIR diffuse reflectance spectrum of LiNaV2O6 shows that it has a wide transmittance range from 385 to 2500 nm. The ab initio calculations show that the birefringence of LiNaV2O6 is 0.136 at 589.3 nm. Therefore, LiNaV2O6 may be a new birefringent material. Based on the analysis of the relationship between crystal structure and linear optical properties, it is found that the large birefringence is attributed to the particular arrangement of V-O anionic groups.

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ACKNOWLEDGMENTS

This work is supported by the National Natural Science Foundation of China (Grant No. U1303193), 973 Program of China (Grant No. 2014CB648400) and ** Li & Zhihua Yang

  • College of Chemistry and Chemical Engineering, **njiang Normal University, Urumqi, 830054, China

    Zhi Su

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    1. Qingrong Kong
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    2. Yun Yang
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    3. Lili Liu
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    4. Qiang Bian
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    5. Bing-Hua Lei
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    6. Lin** Li
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    7. Zhihua Yang
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    8. Zhi Su
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    9. Shilie Pan
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    Correspondence to Yun Yang, Zhi Su or Shilie Pan.

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    Kong, Q., Yang, Y., Liu, L. et al. Density functional theory calculations, growth, structure, and optical properties of birefringent LiNaV2O6. Journal of Materials Research 31, 488–494 (2016). https://doi.org/10.1557/jmr.2016.29

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