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Journal of Materials Science

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13-11-2017 | Computation

Theoretical study on Pb₂VO₂F₅: large birefringence derived from optical anisotropies of VO₂F₄ groups

Authors: Zhaohui Chen, Zhizhong Zhang, Ronglan Wu, Xiaoyu Dong, Yunjing Shi, Qun Jing

Published in: Journal of Materials Science | Issue 5/2018

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Abstract

The Pb₂VO₂F₅ crystal was synthesized by hydrothermal method. The crystal structure consists of tetranuclear [Pb₄O₆F₂₂] and twinborn V₂O₄F₆ units, which share the O and F atoms forming a three-dimensional framework. The birefringence of the compound was investigated using the first principles. The calculations results show that the compound has a large birefringence of 0.336 at 1064 nm. Researches indicate that its large birefringence originates mainly from the distorted VO₂F₄ groups based on the real-space atom-cutting method and structure–property relationships analysis. Furthermore, the IR spectrum, thermal behaviors, and UV–Vis–IR diffuse reflectance spectroscopy of the compound are also presented.

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Newnham RE (2005) Properties of materials: anisotropy, symmetry, structure. Oxford University Press on Demand, Oxford

Liang F, Kang L, Lin Z, Wu Y, Chen C (2017) Analysis and prediction of mid-IR nonlinear optical metal sulfides with diamond-like structures. Coord Chem Rev 333:57–70CrossRef

Tilley RJ (2010) Colour and the optical properties of materials: an exploration of the relationship between light, the optical properties of materials and colour. Wiley, HobokenCrossRef

Newnham RE (1975) Structure-property relations. Springer, New YorkCrossRef

Li R, Ma Y (2012) Chemical engineering of a birefringent crystal transparent in the deep UV range. CrystEngComm 14(17):5421–5424CrossRef

Will I, Klemz G (2008) Generation of flat-top picosecond pulses by coherent pulse stacking in a multicrystal birefringent filter. Opt Express 16(19):14922–14937CrossRef

Liang F, Kang L, Gong P, Lin Z, Wu Y (2017) Rational design of deep-ultraviolet nonlinear optical materials in fluorooxoborates: toward optimal planar configuration. Chem Mater 29(17):7098–7102CrossRef

Qin F, Li R (2011) Predicting refractive indices of the borate optical crystals. J Cryst Growth 318(1):642–644CrossRef

Jo H, Ok KM (2016) Polar noncentrosymmetric ZnMoSb₂O₇ and nonpolar centrosymmetric CdMoSb₄O₁₀: d¹⁰ transition metal size effect influencing the stoichiometry and the centricity. Inorg Chem 55(12):6286–6293CrossRef

10.

Luo M, Song Y, Li C, Ye N, Cheng W, Long X (2016) Molecular engineering as an approach to design a new beryllium-free fluoride carbonate as a deep-ultraviolet nonlinear optical material. Chem Mater 28(7):2301–2307CrossRef

11.

Li C, Yin W, Gong P, Li X, Zhou M, Mar A, Lin Z, Yao J, Wu Y, Chen C (2016) Trigonal planar [HgSe₃]⁴⁻ unit: a new kind of basic functional group in IR nonlinear optical materials with large susceptibility and physicochemical stability. J Am Chem Soc 138(19):6135–6138CrossRef

12.

Cao Z, Yue Y, Yao J, Lin Z, He R, Hu Z (2011) Bi₂(IO₄)(IO₃)₃: a new potential infrared nonlinear optical material containing [IO₄]³⁻ anion. Inorg Chem 50(24):12818–12822CrossRef

13.

Kalmutzki M, Strçbele M, Wackenhut F, Meixner AJ, Meyer HJ (2014) Synthesis, structure, and frequency-doubling effect of calcium cyanurate. Angew Chem Int Ed 53(51):14260–14263CrossRef

14.

Yang B, Hu C, Xu X, Sun C, Zhang J, Mao J (2010) NaVO₂(IO₃)₂(H₂O): a unique layered material produces a very strong SHG response. Chem Mater 22(4):1545–1550CrossRef

15.

Rickert K, Sedefoglu N, Malo S, Caignaert V, Kavak H, Poeppelmeier KR (2015) Structural, electrical, and optical properties of the tetragonal, fluorite-related Zn_0.456In_1.084Ge_0.460O₃. Chem Mater 27(14):5072–5079CrossRef

16.

Jiang X, Molokeev MS, Gong P, Yang Y, Wang W, Wang S, Wu Y, Xing X, Lin Z (2016) Near-zero thermal expansion and high ultraviolet transparency in a borate crystal of Zn₄B₆O₁₃. Adv Mater 28(36):7936–7940CrossRef

17.

Liang Y, Kang L, Zhang X, Lee MH, Lin Z, Wu Y (2017) Molecular construction using (C₃N₃O₃)₃-anions: analysis and prospect for inorganic metal cyanurates nonlinear optical materials. Cryst Growth Des 17(7):4015–4020CrossRef

18.

Ghosh G (1999) Dispersion-equation coefficients for the refractive index and birefringence of calcite and quartz crystals. Opt Commun 163(1):95–102CrossRef

19.

Appel R, Dyer CD, Lockwood JN (2002) Design of a broadband UV–visible α-barium borate polarizer. Appl Opt 41(13):2470–2480CrossRef

20.

DeShazer LG (2002) Improved midinfrared polarizers using yttrium vanadate. In: International symposium on optical science and technology, pp 10–16

21.

DeVore JR (1951) Refractive indices of rutile and sphalerite. JOSA 41(6):416–419CrossRef

22.

Zelmon DE, Small DL, Jundt D (1997) Infrared corrected Sellmeier coefficients for congruently grown lithium niobate and 5 mol% magnesium oxide–doped lithium niobate. JOSA B 14(12):3319–3322CrossRef

23.

Thompson JR, Ovens JS, Williams VE, Leznoff DB (2013) Supramolecular assembly of bis(benzimidazole) pyridine: an extended anisotropic ligand for highly birefringent materials. Chem Eur J 19(49):16572–16578CrossRef

24.

Zhang S, Wu X, Song Y, Ni D, Hu B, Zhou T (2003) Growth of birefringent Ca₃(BO₃)₂ crystals by the Czochralski method. J Cryst Growth 252(1):246–250CrossRef

25.

Jia Z, Zhang N, Ma Y, Zhao L, Xia M, Li R (2017) Top-Seeded solution growth and optical properties of Deep-UV birefringent crystal Ba₂Ca(B₃O₆)₂. Cryst Growth Des 17(2):558–562CrossRef

26.

Zhang H, Zhang M, Pan S, Yang Z, Wang Z, Bian Q, Hou XL, Yu HW, Zhang FF, Wu K, Yang F (2014) Na₃Ba₂(B₃O₆)₂F: next generation of deep-ultraviolet birefringent materials. Cryst Growth Des 15(1):523–529CrossRef

27.

Zhang W, Halasyamani PS (2017) Crystal growth and optical properties of a UV nonlinear optical material KSrCO₃F. CrystEngComm 19:4742–4748CrossRef

28.

Song Y, Luo M, Lin C, Ye N (2017) Structural modulation of nitrate group with cations to affect SHG responses in RE(OH)₂NO₃ (RE = La, Y, and Gd): new polar materials with large NLO effect after adjusting ph values of reaction systems. Chem Mater 29(2):896–903CrossRef

29.

Wang J, Zhang H, Jiang M, Nikitina M, Maltsev V, Leonyuk N (2009) Flux growth and external morphology of KTiOPO₄ crystals. Cryst Growth Des 9(2):1190–1193CrossRef

30.

Zhang W, Yu H, Cantwell J, Wu H, Poeppelmeier KR, Halasyamani PS (2016) LiNa₅Mo₉O₃₀: crystal growth, linear, and nonlinear optical properties. Chem Mater 28(12):4483–4491CrossRef

31.

Yu H, Zhang W, Halasyamani PS (2016) Large birefringent materials, Na₆Te₄W₆O₂₉ and Na₂TeW₂O₉: synthesis, structure, crystal growth, and characterization. Cryst Growth Des 16(2):1081–1087CrossRef

32.

Feng X, Zhang J, Gao Z, Zhang S, Sun Y, Tao X (2014) Investigation of the second-order nonlinear optical properties of Cs₂TeMo₃O₁₂ single crystal. Appl Phys Lett 104(8):081912CrossRef

33.

Zhang J, Zhang Z, Sun Y, Zhang C, Tao X (2011) Bulk crystal growth and characterization of a new polar polymorph of BaTeMo₂O₉: α-BaTeMo₂O₉. CrystEngComm 13(23):6985–6990CrossRef

34.

Zhang W, Tao X, Zhang C, Gao Z, Zhang Y, Yu W, Cheng X, Liu X, Jiang M (2007) Bulk growth and characterization of a novel nonlinear optical crystal BaTeMo₂O₉. Cryst Growth Des 8(1):304–307CrossRef

35.

Zhang W, Halasyamani PS (2016) Top-seeded solution crystal growth of noncentrosymmetric and polar Zn₂TeMoO₇ (ZTM). J Solid State Chem 236:32–38CrossRef

36.

Yeon J, Felder JB, Smith MD, Morrison G, zur Loye HC (2015) Synthetic strategies for new vanadium oxyfluorides containing novel building blocks: structures of V (iv) and V (v) containing Sr₄V₃O₅F₁₃, Pb₇V₄O₈F₁₈, Pb₂VO₂F₅, and Pb₂VOF₆. CrystEngComm 17(44):8428–8440CrossRef

37.

Bruker AV (2008) 0 Data collection and processing software. Bruker AXS Inc, Madison

38.

Bruker SV (2003) 5.054 data collection and SAINT-Plus Version 6.45 a data processing software for the SMART system. Bruker Analytical X-ray Instruments Inc, Madison

39.

Sheldrick GM (2015) Crystal structure refinement with SHELXL. Acta Crystallogr Sect C: Struct Chem 71(1):3–8CrossRef

40.

Spek AL (2003) Single-crystal structure validation with the program PLATON. J Appl Crystallogr 36(1):7–13CrossRef

41.

Kubelka P, Munk F (1931) Ein Beitrag zur Optik der Farbanstriche. Z Tech Phys 12:593–603

42.

Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MI, Refson K, Payne MC (2005) First principles methods using CASTEP. Z Kristallogr 220(5/6):567–570

43.

Pfrommer BG, Côté M, Louie SG, Cohen ML (1997) Relaxation of crystals with the quasi-Newton method. J Comput Phys 131(1):233–240CrossRef

44.

Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865–3868CrossRef

45.

Rappe AM, Rabe KM, Kaxiras E, Joannopoulos JD (1990) Optimized pseudopotentials. Phys Rev B 41(2):1227–1230CrossRef

46.

Lin JS, Qteish A, Payne MC, Heine V (1993) Optimized and transferable nonlocal separable ab initio pseudopotentials. Phys Rev B 47(8):4174–4180CrossRef

47.

Morris AJ, Nicholls RJ, Pickard CJ, Yates JR (2014) OptaDOS: a tool for obtaining density of states, core-level and optical spectra from electronic structure codes. Comput Phys Commun 185(5):1477–1485CrossRef

48.

Nicholls RJ, Morris AJ, Pickard CJ, Yates JR (2012) OptaDOS-a new tool for EELS calculations. J Phys: Conf Ser 371(1):012062

49.

Yates JR, Wang X, Vanderbilt D, Souza I (2007) Spectral and Fermi surface properties from Wannier interpolation. Phys Rev B 75(19):195121CrossRef

50.

Sivakumar T, Chang HY, Baek J, Halasyamani PS (2007) Two new noncentrosymmetric polar oxides: synthesis, characterization, second-harmonic generating, and pyroelectric measurements on TlSeVO₅ and TlTeVO₅. Chem Mater 19(19):4710–4715CrossRef

51.

Sun C, Hu C, Xu X, Yang B, Mao J (2011) Explorations of new second-order nonlinear optical materials in the potassium vanadyl iodate system. J Am Chem Soc 133(14):5561–5572CrossRef

52.

Chang HY, Kim SH, Ok KM, Halasyamani PS (2009) New polar oxides: synthesis, characterization, calculations, and structure–property relationships in RbSe₂V₃O₁₂ and TlSe₂V₃O₁₂. Chem Mater 21(8):1654–1662CrossRef

53.

Kang L, Zhou M, Yao J, Lin Z, Wu Y, Chen C (2015) Metal thiophosphates with good mid-infrared nonlinear optical performances: a first-principles prediction and analysis. J Am Chem Soc 137(40):13049–13059CrossRef

54.

Jiang X, Luo S, Kang L, Gong P, Huang H, Wang S, Lin ZS, Chen C (2015) First-principles evaluation of the alkali and/or alkaline earth beryllium borates in deep ultraviolet nonlinear optical applications. ACS Photonics 2(8):1183–1191CrossRef

55.

Maggard PA, Nault TS, Stern CL, Poeppelmeier KR (2003) Alignment of acentric MoO₃F₃ ³⁻ anions in a polar material:(Ag₃MoO₃F₃)(Ag₃MoO₄)Cl. J Solid State Chem 175(1):27–33CrossRef

56.

Bader RF (1962) Vibrationally induced perturbations in molecular electron distributions. Can J Chem 40(6):1164–1175CrossRef

57.

Pearson RG (1969) Symmetry rule for predicting molecular structures. J Am Chem Soc 91(18):4947–4955CrossRef

58.

Halasyamani PS (2004) Asymmetric cation coordination in oxide materials: influence of lone-pair cations on the intra-octahedral distortion in d0 transition metals. Chem Mater 16(19):3586–3592CrossRef

Title: Theoretical study on Pb2VO2F5: large birefringence derived from optical anisotropies of VO2F4 groups
Authors: Zhaohui Chen
Zhizhong Zhang
Ronglan Wu
Xiaoyu Dong
Yunjing Shi
Qun Jing
Publication date: 13-11-2017
Publisher: Springer US
Published in: Journal of Materials Science / Issue 5/2018
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-017-1803-1

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