Theoretical studies on the g-factors and the local structure of W5+ ions in tungsten phosphate glasses

Authors

  • B. F. Zhang Department of electronic information engineering, Suzhou Institute of Technology, Jiangsu University of Science and Technology
  • Ji-Zi Lin Jiangsu University of Science and Technology
  • Y. X. Wang Department of physics, Suzhou Institute of Technology, Jiangsu University of Science and Technology
  • Y Zhao Department of physics, Suzhou Institute of Technology, Jiangsu University of Science and Technology
  • Y. F. Zhang Department of physics, Suzhou Institute of Technology, Jiangsu University of Science and Technology

DOI:

https://doi.org/10.31349/RevMexFis.69.040402

Keywords:

g-factors, W5 , tungsten phosphate glasses, superposition model, cluster approach

Abstract

 In this work, we adopt the three-order perturbation formulae for g-factors (g//, g^) of d1 ions in the octahedral environment to calculate the g-factors of W5+ ions in tungsten phosphate glasses containing lithium (P2O5-Li2WO4-Li2O). In the light of the high valence state of the studied W5+ centers and hence the strong covalency of the studied octahedral [WO6]7- cluster, we consider the contributions to g-factors from the ligand orbital and spin-orbit (SO) coupling interactions based on the cluster approach. The required tetragonal crystal-field parameters are calculated from the local structure of W5+ ions based on the superposition model. According to the theoretical calculations, we find that the octahedral [WO6]7- clusters possess the tetragonally compressed distortion with a shorter W-O bond length (≈1.54 Å) and a longer one (≈2.26 Å) along C4 axis and four normal W-O bond length (≈1.94 Å) in the perpendicular plane, which infers that the W5+ ions are in the form of tungstyl ions (i.e., WO3-). Based on the local structural data, the theoretical values of g// and g^ agree well with the experimental values.

References

M. H. Zhang et al., Study on novel high refractive index La2O3-Lu2O3- TiO2 glasses prepared by aerodynamic levitation method, Mater. Lett., 222 (2018) 5, https://doi.org/10.1016/j.matlet.2018.03.120

T. Z. Xu et al., Anti-corrosion LaO3/2-GaO3/2-ZrO2 infrared glasses with high refractive index and low dispersion prepared by aerodynamic levitation, Opt. Mater, 114 (2021) 110943, https://doi.org/10.1016/j.optmat.2021.110943

K. S. Shaaban, M. Koubisy, H.Y. Zahran, and I. S. Yahia, Spectroscopic Properties, Electronic Polarizability, and Optical Basicity of Titanium-Cadmium Tellurite Glasses Doped with Different Amounts of Lanthanum, J. Inorg. Organomet. P., 30 (2020) 4999, https://doi.org/10.1007/s10904-020-01640-4

A.E. Ersundu et al., Characterization of new Sb2O3- based multicomponent heavy metal oxide glasses, J. Alloy. Compd, 615 (2014) 712, https://doi.org/10.1016/j.jallcom.2014.07.024

Z. Wang et al., Enhanced luminescence properties of Ho/Yb ions regulated by the nanocrystalline environment and phonon energy in silicate glasses, J. Lumin., 219 (2020) 116949, https://doi.org/10.1016/j.jlumin.2019.116949

J. Rajagukguk, B. Sinaga, and J. Kaewkhao, Structural and spectroscopic properties of Er3+ doped sodium lithium borate glasses, Spectrochim. Acta. A., 223 (2019) 117342, https://doi.org/10.1016/j.saa.2019.117342

S. N. Nazrin, M.K. Halimah, and F.D. Muhammad, Comparison study of optical properties on erbium-doped and silverdoped zinc tellurite glass system for non-linear application, J. Mater. Sci-Mater. El., 30 (2019) 6378, https://doi.org/10.1007/s10854-019-00940-x

X. S. Liu et al., Theoretical investigations on the defect structures and g factors for W5+ in lead bismuth arsenate glasses, J. Non-Cryst. Solids, 545 (2020) 120239, https://doi.org/10.1016/j.jnoncrysol.2020.120239

C. C. Ding et al., Theoretical study of the local structures and the EPR parameters for RLNKB glasses with VO2+ and Cu2+ dopants, J. Phys. Chem. Solids, 113 (2018) 102, https://doi.org/10.1016/j.jpcs.2017.10.012

H. Li, H. Lin, W. Chen, and L. Luo, IR and Raman investigation on the structure of (100-x)[0.33B2O3-0.67ZnO-xV2O5] glasses, J. Non-Cryst. Solids, 352 (2006) 3069, https://doi.org/10.1016/j.jnoncrysol.2006.03.073

N. S. Rao et al., Investigation on spectral features of tungsten ions in PbO-Bi2O3-As2O3 glass matrix, Physica B, 406 (2011) 4494, https://doi.org/10.1016/j.physb.2011.09.014

F. Studer, N. Rih, and B. Raveau, Mixed valence tungsten phosphate glasses: ESR and diffuse reflectance investigation, J. Non-Cryst. Solids, 107 (1988) 101, https://doi.org/10.1016/0022-3093(88)90098-1

P. N. Huang, X. H. Huang, and F. X. Gan, Optical absorption and ESR spectra of mixed conductive glasses in Li2O-B2O3- WO3 system, Solid State Ionics, 57 (1992) 169, https://doi.org/10.1016/0167-2738(92)90080-9

O. Cozar, D. A. Magdas, and I. Ardelean, EPR study of molybdenum-lead-phosphate glasses, J. Non-Cryst. Solids, 354 (2008), 1032, https://doi.org/10.1016/j.jnoncrysol.2007.08.002

M. Haddad, A. Nadiri, A. Biyadi, M. E. Archidi, J. V. Folgado, and D. Beltran-Porter, Computer simulations of electron paramagnetic resonance spectra of P2O5 Li2WO4 Li2O glasses, J. Alloy. Compd., 188 (1992) 161, https://doi.org/10.1016/0925-8388(92)90666-W

K. Neeraja, A. Rupesh Kumar, T. Rao, P. Vijayalakshmi, and M. Rami Reddy, The Spectroscopic Properties of Mo5+ in ZnO-ZnF2-B2O3 Glasses, T. Indian Ceram. Soc., 72 (2013) 24, https://doi.org/10.1080/0371750X.2013.794001

B. Srinivas, A. Hameed, G. Ramadevudu, M.N. Chary, and M. Shareefuddin, The Spectroscopic Properties of Mo5+ in ZnO-ZnF2-B2O3 Glasses, J. Phys. Chem. Solids, 129 (2019) 22, https://doi.org/10.1016/j.jpcs.2018.12.042

B. Srinivas, A. Hameed, R. Vijaya Kumar, M. Narasimha Chary, and M. Shareefuddin, Evaluation of EPR parameters for compressed and elongated local structures of VO2+ and Cu2+ spin probes in BaO-TeO2-B2O3 glasses, Philos. Mag. 98 (2018) 1625, https://doi.org/10.1080/14786435.2018.1450530

A. Rajiv, J. Uchil, and C. N. Reddy, EPR studies on VO2+doped sodium-borate glasses synthesized by microwave method, IOP Conference Series: Materials Science and Engineering, 360 (2018) 12040, https://doi.org/10.1088/1757-899X/360/1/012040

A. V. Lalithaphani, B. Srinivas, A. Hameed, M. N. Chary, and M. Shareefuddin, Electron paramagnetic resonance spectra of CdO-Al2O3-Bi2O3-B2O3 quaternary glasses containing VO2+ ions, AIP Conference Proceedings, 1942 (2018) 70011, https://doi.org/10.1063/1.5028809

M. R. Ahmed and M. Shareefuddin, EPR, optical, physical and structural studies of strontium alumino-borate glasses containing Cu2+ ions, SN Applied Sciences 1 (2019) 1, https://doi.org/10.1007/s42452-019-0201-5

D. F. Franco et al., Structural and EPR studies of Cu2+ ions in NaPO3-Sb2O3-CuO glasses, J. Non-Cryst. Solids, 503 (2019) 169, https://doi.org/10.1016/j.jnoncrysol.2018.09.042

K. Biramally, N. Pujari, S. Karidas, M. D. Shareefuddin, D. Sreenivasu, and C. P. Vardhani, Electron paramagnetic resonance and optical absorption studies of Cu2+ probe in Li2O-Bi2O3-As2O3-B2O3 glasses, AIP Conference Proceedings 2104 (2019) 30016, https://doi.org/10.1063/1.5100443

R. P. S. Chakradhar, J. L. Rao, G. Sivaramaiah, and N.O. Gopal, Chromium ions in alkali lead borotellurite glasses - An EPR and optical study, Phys. Status. Solidi. B., 242 (2005) 2919, https://doi.org/10.1002/pssb.200540100

Y. Mei, W. C. Zheng, B. W. Chen, and C. F. Wei, Investigations of the optical spectral bands, g factors and local structure for the tetragonal Cr5+ tetrahedral clusters in Cr-doped silica glasses, J. Alloy. Compd., 614 (2014) 140, https://doi.org/10.1016/j.jallcom.2014.06.069

W. Stre¸k et al., Spectroscopic studies of chromium-doped silica sol-gel glasses, J. Non-Cryst. Solids. 288 (2001) 56, https://doi.org/10.1016/S0022-3093(01)00610-X

A. Abragman, and B. Bleaney, Electron paramagnetic resonance of transition ions, (Oxford University Press, London, 1970)

H. M. Zhang, W. B. Xiao, and X. Wan, Theoretical studies of the optical and EPR spectra for VO2+ in MgKPO4·6H2O single crystal, Physica B 449 (2014) 225, https://doi.org/10.1016/j.physb.2014.05.036

Q. Zhang, S. Y. Wu, Z. Y. Zhang, G. J. Chen, Q. S. Zhu, and X. Y. Li, Theoretical investigations on the EPR parameters and local structures for V4+ in alkali niobium borate glasses, J. NonCryst. Solids 522 (2019) 119559, https://doi.org/10.1016/j.jnoncrysol.2019.119559

W. Chen et al., Investigation on the EPR Parameters for Tetragonal VO2+ Centers in LiHSO4 Single Crystals, Iran. J. Sci. Technol. A., 44 (2020) 1559, https://doi.org/10.1007/s40995-020-00947-8

D. J. Newman and B. Ng, The superposition model of crystal fields, Rep. Prog. Phys., 52 (1989) 699, https://doi.org/10.1088/0034-4885/52/6/002

Y. J. Hong, S. Y. Wu, J. R. Lyu, H. Wu, and H. N. Dong, Theoretical studies on the concentration dependences of optical spectra and spin Hamiltonian parameters for V4+ in CdOSrO-B2O3-SiO2 glasses, J. Phys. Chem. Solids., 161 (2022) 110480, https://doi.org/10.1016/j.jpcs.2021.110480

W. Jin, X. H. Chu, C. C. Ding, Y. G. Xu, J. Fu, and M. Q. Kuang, Theoretical studies of the EPR spectra and local structures for Cu2+ and V4+ doped halo-borate glasses, Mater. Sci. Eng. B-Adv, 271 (2021) 115245, https://doi.org/10.1016/j.mseb.2021.115245

W. L. Feng, and J. Y. Xue, Calculations with the two-mechanism model for the spin-Hamiltonian parameters of Mo5 + ions in phosphate glasses, J. Non-Cryst. Solids., 385 (2014) 160, https://doi.org/10.1016/j.jnoncrysol.2013.11.028

J. Z. Lin, and B. F. Zhang, Theoretical studies on the electron paramagnetic resonance parameters for the tetragonal VO2+ center in CaO-Al2O3-SiO2 system, Rev. Mex. Fis. 64 (2018) 13, https://doi.org/10.31349/RevMexFis.64.13

R. M. Peng, Y. Mei, W. C. Zheng, and C. F. Wei, Assignments of the optical band positions and theoretical calculations of the spin-Hamiltonian parameters for the tetragonal W5+ octahedral clusters in tungsten oxide (WO3)-based glasses, Physica B, 461 (2015) 106, https://doi.org/10.1016/j. physb.2014.12.018

S. Y. Wu, H. M. Zhang, P. Xu, and S. X. Zhang, Studies on the defect structure for Cu2+ in CdSe nanocrystals, Spectrochim. Acta. A., 75 (2010) 230, https://doi.org/10.1016/j.saa.2009.10.016

C. C. Ding, S. Y. Wu, L. J. Zhang, X. F. Hu, and G. L. Li, Studies of the local distortions for nd1 (Mo5+ and W5+) impurities in KTP crystals, Polyhedron., 105 (2016), 71, https://doi.org/10.1016/j.poly.2015.12.013

Y. Mei and W. C. Zheng, Spin-Hamiltonian parameters and tetragonal distortion for the (WO6)7-octahedral centers in the WO3-doped Zn(PO4)2 ZnO nanopowders, Optik, 179 (2019) 965, https://doi.org/10.1016/j.ijleo.2018.11.055

Y. D. Li, B. J. Chen, H. M. Zhang and C. D. Feng, Theoretical study of the local distortions and the EPR parameters for VO2+ and Cu2+ centers in oxyuoroborate glasses, J. Lumin. 234 (2021) 117973, https://doi.org/10.1016/j.jlumin.2021.117973

A. Bals and J. Kliava, Simulations of EPR spectra for d1 ions with distributed spin hamiltonian parameters, J. Magn. Reson., 53 (1983) 243, https://doi.org/10.1016/0022-2364(83)90030-6

X. M. Zhang, L. X. Yang, B. Q. Zen, and W. L. Yu, Spectroscopic properties of Cr3+ ions at the defect sites in cubic uoroperovskite crystals, Phys. Rev. B., 50 (1994) 6756, https://doi.org/10.1103/PhysRevB.50.6756

J. R. Lyu, S. Y. Wu, Y. J. Hong, H. Wu, and H. N. Dong, Theoretical studies of the concentration dependences of d-d transition band, g factors, and local distortion for V4+ in Li2O-PbOB2O3-P2O5 glasses, Magn. Reson. Chem., 60 (2022) 398, https://doi.org/10.1002/mrc.5232

W. L. Feng, X. M. Li, W. C. Zheng, Y. G. Yang, and W.Q. Yang, EPR g factors and tetragonal distortion for the isoelectronic Ni+ and Cu2+ centers in the CuGaSe2 crystal, J. Magn. Magn. Mater., 323 (2011) 528, https://doi.org/10.1016/j.jmmm.2010.10.003

X. S. Liu, S. Y. Wu, G. Q. Shen, X. Y. Yu, Q. S. Zhu, and X. Y. Li, Theoretical analysis on lead halides content dependences of defect structures and spin Hamiltonian parameters in lead halo borate glass composites with V2O5 dopants, Compos. Part. A-Appl S., 146 (2021) 106414, https://doi.org/10.1016/j.compositesa.2021.106414

Y. Mei, X. X. Wu, W. L. F., and W. C. Zheng, Investigation of the EPR Parameters and Local Structures for the Tetragonal Ti+ 3 -O2 2-VM Centers in MgO and CaO Crystals, Acta. Phys. Pol. A., 134 (2018) 481, https://doi.org/10.12693/APhysPolA.134.481

L. X. Zhu and M. J. Wang, Investigations of the Defect Structures and g Factors for SnO2:Cr5+, SnO2:V4+, and TiO2:V4+ Crystals, Appl. Magn. Reson., 47 (2016) 247, https://doi.org/10.1007/s00723-015-0754-4

L. X. Zhu and M. J. Wang, Investigations of g-factor for Ti3+, V4+ and Cr5+ in anatase, Dalton. T., 42 (2013) 16289, https://doi.org/10.1039/C3DT51672E

W. L. Feng and W. C. Zheng, Theoretical explanation of spin-Hamiltonian parameters for the rhombic Mo5+ octahedral clusters in molybdenum phosphate glasses, Mol. Phys., 113 (2015) 3228, https://doi.org/10.1080/00268976.2015.1014005

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Published

2023-07-04

How to Cite

[1]
B. F. . Zhang, J.-Z. Lin, Y. X. . Wang, Y. Zhao, and Y. F. Zhang, “Theoretical studies on the g-factors and the local structure of W5+ ions in tungsten phosphate glasses”, Rev. Mex. Fís., vol. 69, no. 4 Jul-Aug, pp. 040402 1–, Jul. 2023.

Issue

Vol. 69 No. 4 Jul-Aug (2023): Revista Mexicana de Física

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04 Atomic and Molecular Physics

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Copyright (c) 2023 B. F. Zhang, Ji-Zi Lin, Y. X. Wang, Y Zhao, Y. F. Zhang

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