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

Published online by Cambridge University Press:  12 February 2016

Qingrong Kong ,
Yun Yang ,
Lili Liu ,
Qiang Bian ,
Bing-Hua Lei ,
Linping Li ,
Zhihua Yang ,
Zhi Su  and
Shilie Pan
Qingrong Kong
Affiliation:
College of Chemistry and Chemical Engineering, Xinjiang Normal University, Urumqi 830054, China; and Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Urumqi 830011, China
Yun Yang*
Affiliation:
Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Urumqi 830011, China
Lili Liu
Affiliation:
Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Urumqi 830011, China
Qiang Bian
Affiliation:
Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Urumqi 830011, China
Bing-Hua Lei
Affiliation:
Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Urumqi 830011, China
Linping Li
Affiliation:
Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Urumqi 830011, China
Zhihua Yang
Affiliation:
Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Urumqi 830011, China
Zhi Su*
Affiliation:
College of Chemistry and Chemical Engineering, Xinjiang Normal University, Urumqi 830054, China
Shilie Pan*
Affiliation:
Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Urumqi 830011, China
*
a) Address all correspondence to these authors. e-mail: yangyun@ms.xjb.ac.cn, suzhixj@sina.com, slpan@ms.xjb.ac.cn
a) Address all correspondence to these authors. e-mail: yangyun@ms.xjb.ac.cn, suzhixj@sina.com, slpan@ms.xjb.ac.cn
a) Address all correspondence to these authors. e-mail: yangyun@ms.xjb.ac.cn, suzhixj@sina.com, slpan@ms.xjb.ac.cn
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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.

Keywords

structuralcrystal growthdifferential thermal analysis (DTA)

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Articles
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Journal of Materials Research , Volume 31 , Issue 4 , 29 February 2016 , pp. 488 - 494
Copyright
Copyright © Materials Research Society 2016 

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