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. 2018 Sep 24;11(10):1809.
doi: 10.3390/ma11101809.

Excellent Infrared Nonlinear Optical Crystals BaMO(IO₃)₅ (M = V, Ta) Predicted by First Principle Calculations

Yingfeng Li  1 , Mengqi Cui  2   3 , Hejin Yan  4 , Yangxin Yu  5   6 , Meicheng Li  7 , Xiang Li  8 , Lihua Chu  9 , Bing Jiang  10 , Mingde Qin  11
Affiliations

Excellent Infrared Nonlinear Optical Crystals BaMO(IO₃)₅ (M = V, Ta) Predicted by First Principle Calculations

Yingfeng Li et al. Materials (Basel). .

Abstract

Two nonlinear optical crystals, BaVO(IO₃)₅ and BaTaO(IO₃)₅, are designed by substituting Nb with V and Ta, respectively, in BaNbO(IO₃)₅, which is itself a recently synthesized infrared nonlinear optical (NLO) material. The designs of BaVO(IO₃)₅ and BaTaO(IO₃)₅ from BaNbO(IO₃)₅ are based on the following motivation: BaVO(IO₃)₅ should have a larger second-harmonic generation (SHG) coefficient than BaNbO(IO₃)₅, as V will result in a stronger second-order Jahn-Teller effect than Nb due to its smaller ion radius; at the same time, BaTaO(IO₃)₅ should have a larger laser-damage threshold, due to the fact that Ta has a smaller electronegativity leading to a greater band-gap. Established on reliable first-principle calculations, it is demonstrated that BaVO(IO₃)₅ has a much larger SHG coefficient than BaNbO(IO₃)₅ (23.42 × 10-9 vs. 18.66 × 10-9 esu); and BaTaO(IO₃)₅ has a significantly greater band-gap than BaNbO(IO₃)₅ (4.20 vs. 3.55 eV). Meanwhile, the absorption spectra and birefringences of both BaVO(IO₃)₅ and BaTaO(IO₃)₅ are acceptable for practice, suggesting that these two crystals can both be expected to be excellent infrared NLO materials.

Keywords: SOJT; density functional theory; laser damage threshold; second harmonic generation.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
Atom structure of a BaMO(IO3)5 unit.
Figure 2
Figure 2
Evidence for the kinetic and thermodynamic stability of BaMO(IO3)5 (M = V, Ta). (a,b) The total energy per atom as a function of volume per atom for BaMO(IO3)5 (M = V, Ta), and (c,d) the lattice vibration spectra of them. (e,f) The energy evolution curves of the BaMO(IO3)5 (M = V, Ta) during the dynamics simulation.
Figure 3
Figure 3
The band structures of BaMO(IO3)5. (a) BaVO(IO3)5; (b) BaNbO(IO3)5; (c) BaTaO(IO3)5. The Fermi level is set at 0 eV; the red lines denote the VBM and CBM.
Figure 4
Figure 4
The absorption spectra of BaMO(IO3)5.
Figure 5
Figure 5
The wavefunction isosurface plots at (a) the VBM and (b) the CBM of BaVO(IO3)5.
Figure 6
Figure 6
PDOS projected to the constituent atoms of (a) BaVO(IO3)5; (b) BaNbO(IO3)5; (c) BaTaO(IO3)5; (d) PDOS of the O-, I-, and V-orbitals in BaVO(IO3)5; and (e) PDOS of the M-d orbitals.
Figure 7
Figure 7
(a) Imaginary part ε2(ω) of the frequency-dependent dielectric function of BaVO(IO3)5 along different dielectric axes. (b) Averaged ε2(ω) of BaMO(IO3)5 (M = V, Nb and Ta).
See this image and copyright information in PMC

References

    1. Zhou G.G., Lu G.W., Yu Y.H., Zhang W.S., Zhao K. Calculation for linear and nonlinear optical properties of LBO crystals. Chin. J. Lasers. 2010;37:1342–1346. doi: 10.3788/CJL20103705.1342. - DOI
    1. Han S.Y., Lu G.W., Zhang J., Xia H.R., Wang C.L. Calculations for the linear and nonlinear optical coefficients of UREA crystals. J. Synth. Cryst. 2006;35:1346–1350.
    1. Chen X., Liu H., Wu Q., Jiang X., Meng X., Lin Z., Qin J. ABi2(IO3)2F5 (A = K, Rb and Cs): Combination of halide and oxide anionic units to create large SHG response with wide bandgap. Angew. Chem. Int. Ed. 2017;56:9492–9496. - PubMed
    1. Yang Z., Pan S., Yu H., Lee M.H. Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)2 by first-principles calculations. J. Solid State Chem. 2013;198:77–80. doi: 10.1016/j.jssc.2012.09.024. - DOI
    1. Zhang J., Kang L., Lin T.H., Jiang X., Gong P., Lee M.H., Lin Z. The mechanism for the nonlinear optical properties in La9Na3B8O27, La2Na3B3O9 and La2CaB10O19: ab initio studies. J. Phys. Condens. Mat. 2015;27:485501. doi: 10.1088/0953-8984/27/48/485501. - DOI - PubMed

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