Simulation and Optical Absorption Analysis of Cr3+ doped Single Crystals of Potassium Magnesium Sulfate Chloride (Kainite)

Maroj Bharati¹ , Vikram Singh² , Ram Kripal³

Section:Research Paper, Product Type: Journal-Paper
Vol.12 , Issue.5 , pp.15-20, Oct-2024

Online published on Oct 31, 2024

Copyright © Maroj Bharati, Vikram Singh, Ram Kripal . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

View this paper at   Google Scholar | DPI Digital Library

XML View     PDF Download

How to Cite this Paper

Abstract :
The zero field and crystal field splitting parameters for single crystals of Potassium Magnesium Sulphate Chloride (Kainite), KMgCST (KMgClSO4.3H2O) doped with Cr3+ ions are ascertained utilizing superposition model. For computation, the proper positions of the Cr3+ ions in the distorted KMgCST are considered. The zero field splitting parameters that are computed using local distortion closely match the values observed in experiments. The optical energy values for Cr3+ in KMgCST are estimated using the Crystal Field Analysis Program and crystal field parameters. The results show that a Cr3+ ion replaces one Mg2+ ion in KMgCST single crystals.

Key-Words / Index Term :
Cr3+ ions in KMgCST; Crystal field; Optical spectroscopy; Superposition model; Zero-field splitting; EPR

References :
[1] Dinabandhu Halder, Yatrta mohan Jana, Danuta Piwowarska, Pawel Gnutek, Czeslaw Rudowicz, “Tailoring single-ion magnet properties of coordination polymer C11H18DyN3O9 (Dy-CP) using the radial effective charge model (RECM) and superposition model (SPM)”, Physical Chemistry Chemical Physics., Vol.26, pp.19947-19959, 2024.
[2] Maroj Bharati, Vikram Singh, Ram Kripal, “Modeling of Cr3+ doped Cassiterite (SnO2) Single Crystals”, IgMin Research, Vol.2, Issue6, pp.484-489, 2024.
[3] Shish Pal Rathee, S. S. Hooda, “EPR and superposition-model analysis of zero-field splitting parameters for Mn2+ doped in ZnNbOF5.6(H2O) and CoNbOF5.6(H2O) single crystals”, Indian Journal of Physics, 2024, https://doi.org/10.1007/s12648-024-03268-3
[4] Maroj Bharati, Vikram Singh, Ram Kripal, “Zero Field Splitting Parameter of Mn2+ in PMN Single Crystals”, International Journal of Engineering Technology Research and Management, Vol.7, pp.43-52, 2023.
[5] Muhammed Acikgoz, Ram Kripal, Madan Gopal Misra, Awadhesh Kumar Yadav, Pawel Gnutek, Czeslaw Rudowicz, “Theoretical analysis of crystal field parameters and zero field splitting parameters for Mn2+ ions in tetramethylammonium tetrachlorozincate”, Polyhedron, Vol. 235, p.116341, 2023.
[6] Roman Boca, Cyril Rajnak, Jan Titis, “Zero-Field Splitting in Hexacoordinate Co(II) Complexes”, Magnetochemistry, Vol.9, pp. 100, 2023.
[7] Maroj Bharati, Vikram Singh, Ram Kripal, “Modeling of Mn2+ doped CdGa2Se4 single crystals”, International Journal of Engineering Inventions, Vol.12, pp.170-175, 2023.
[8] Ram Kripal, “Zero Field Splitting Parameter of Mn2+-Doped Tl2Cd2(SO4)3 Single Crystals at Axial Symmetry Site”, Acta Physica Polonica A, Vol.143, pp.217-220, 2023.
[9] Sangita Pandey, Ram Kripal, Awadhesh Kumar Yadav, Muhmmed Aç?kg¹oz, Pawel Gnutek, Czeslaw Rudowicz,“Implications of direct conversions of crystal field parameters into zero-field splitting ones - Case study: Superposition model analysis for Cr3+ ions at orthorhombic sites in LiKSO4”, Journal of Luminiscence, Vol. 230, p. 117548, 2021.
[10] Mitsuo Yamaga, Akhilesh Kumar Singh, Douglas Cameron, Pajul R. Edwards, Michal Bo?kowski, “Crystal-field analysis of photoluminescence from orthorhombic Eu centers and energy transfer from host to Eu in GaN co-doped with Mg and Eu”, Journal of Luminiscence., Vol. 270, Issue 6, p.120557, 2024.
[11] B. Deva Prasad Raju, J. Lakshmana Rao, K.V. Narasimhulu, N. O. Gopal, C.S. Sunandana, “EPR and optical absorption studies on Cr3+ ions doped in KZnClSO4·3H2O single crystals”, Spectrochimica Acta Part A, Vol 61, pp.2195–2198, 2005.
[12] M. A. Martin-Luengo, M.Yates, “Zeolitic materials as catalysts for organic syntheses”, Journalof Materials Sciience, Vol. 30, pp.4483-4491, 1995.
[13] S. N. Reddy, R. V. S. S. N. Ravikumar, B. J. Reddy, Y. P. Reddy, P. S. Rao, “Spectroscopic investigations on Fe3+, Fe2+ and Mn2+ bearing antigorite mineral”, Neues Jahrbuch Fur Mineralogie-Monatshefte, Vol. 6, p.261, 2001.
[14] S. Dhanuskodi, A. Pricilla Jeyakumari, “EPR studies of Cr3+ ions in kainite single crystals”, Matials Chemistry and Physics, Vol. 87, pp.292–296, 2004.
[15] Paul D. Robinson, J. H. Fang, Y. Ohya, “The Crystal Structure of Kainite”, The American Mineralogist, Vol. 57, pp.1325-1332, 1972.
[16] Czeslaw Rudowicz, Miroslaw Karbowiak, “Disentangling Intricate Web of Interrelated Notions at the Interface Between the Physical (Crystal Field) Hamiltonians and the Effective (Spin) Hamiltonians”, Coordination Chemistry Review, Vol.287, pp.28-63, 2015.
[17] Czeslaw Rudowicz, “Concept of spin Hamiltonian, forms of zero field splitting and electronic Zeeman Hamiltonians and relations between parameters used in EPR. A critical review”, Magnetic Resonance Review, Vol. 13, pp. 1-89, 1987, Erratum: Czdeslaw Rudowicz, Magnetic Resonance Review, Vol. 13, p. 335, 1988.
[18] S. I. Nikitin, E. M. Kutashova, R.V.Yusupov, R. I. Karimov, A. G. Kiiamov, “Laser spectroscopy and crystal field analysis of energy level structure of Tm3+ ions in SrY2O4 crystal” Journal of Luminiscence., Vol. 272, Issue 8, p.120616, 2024.
[19] Czeslaw Rudowicz, “Transformation Relations for theConventional Okq and NormalisedO’kq Stevens Operator equivalents with k=1 to 6 and -k ?q? k”, Journal of Physics C: Solid State Physics, Vol. 18, pp.1415-1430, 1985, Erratum: Czeslaw Rudowicz, Journal of Physics C: Solid State Physics, Vol. 18, p.3837, 1985.
[20] Czeslaw Rudowicz, C. Y. Chung, „The generalization of the extended Stevens operators to higher ranks and spins, and a systematic review of the tables of the tensor operators and their matrix elements”, Journal of Physics: Condensed Matter, Vol.16, pp.5825-5847, 2004.
[21] D. J. Newman, B. Ng, “Superposition model”, Ch. 5 in:Newman D J, Ng B. (Eds.). “Crystal Field Handbook”, Cambridge University Press, UK, pp. 83–119, 2000.
[22] D. J. Newman, B. Ng, “The Superposition model of crystal fields“, Reports of Progress in Physics, Vol. 52, pp. 699-763, 1989.
[23] Czeslaw Rudowicz, “On the Derivation of the Superposition-Model Formulae Using the Transformation Relations for the Stevens Operators”, Journal of Physics C: Solid State Physics, Vol.20, pp.6033-6037, 1987.
[24] Czeslaw Rudowicz, Pawel Gnutek, Muhmmed Acikgoz,“Superposition Model in Electron Magnetic Resonance Spectroscopy-A Primer for Experimentalists with Illustrative Applications and Literature Database”, Applied Spectroscopy Review, Vol.54, pp.673-718, 2019.
[25] Muhmmred Aç?kgöz, „A study of the impurity structure for 3d3 (Cr3+ and Mn4+) ions doped into rutile TiO2 crystal“, Spectrochimica Acta A, Vol. 86, pp.417-422, 2012.
[26] K.A. MĂŒller, W. Berlinger, J. Albers, „Paramagnetic resonance and local position of Cr3+ in ferroelectric BaTiO3“, Physical Review B, Vol. 32, pp. 5837-5850, 1985.
[27] K. A. Muller, W. Berlinger, “Superposition Model for Sixfold-Coordinated Cr3+ in Oxide Crystals (EPR Study)”, Journal of Physics C: Solid State Physics, Vol. 16, pp.6861-6874, 1983.
[28] T. H. Yeom, Y. M. Chang, Czeslaw Rudowicz, S. H.Choh, “Cr3+ Centres in LiNbO3: Experimental and Theoretical Investigation of Spin Hamiltonian Parameters”, Solid State Communications, Vol. 87, pp.245-249, 1993.
[29] E. Siegel, K. A. Muller, “Structure of Transition-Metal-Oxygen-Vacancy Pair Centers”,Physical Review B, Vol. 19, pp.109-120, 1979.
[30] Czeslaw Rudowicz, Richard Bramley, „On standardization of the spin Hamiltonian and the ligand field Hamiltonian for orthorhombic symmetry”, Journal of Chemical Physics, Vol. 83, pp. 5192-5197, 1985.
[31] Y.Y. Yeung, D. J. Newman, “Superposition-model analyses for the Cr3+ 4A2 ground state”, Physical. Review B, Vol.34, pp.2258-2265, 1986.
[32] Y. Y. Yeung, Czeslaw Rudowicz, “Ligand Field Analysis of the 3dN Ions at Orthorhombic or Higher Symmetry Sites”, Computers and Chemistry, Vol.16, pp.207-216, 1992.
[33] Y. Y. Yeung, Czeslaw Rudowicz, “Crystal Field Energy Levels and State Vectors for the 3dN Ions at Orthorhombic or Higher Symmetry Sites”, Journal of Computational Physics, Vol.109, pp.150-152, 1993.
[34] Y. M. Chang, Czeslaw Rudowicz, Y.Y.Yeung, “Crystal field analysis of the 3dN ions at low symmetry sites including the ‘imaginary’ terms”, Computers in Physics, Vol. 8, pp.583-588, 1994.
[35] B. G. Wybourne, “Spectroscopic Properties of Rare Earth”, Wiley, New York, USA, 1965.
[36] B. N. Figgis, M.A. Hitchman, “Ligand Field Theory and its Applications”, Wiley, New York, USA, 2000.
[37] Sadao Adachi, “Photoluminescence Spectroscopy and Crystal-Field Parameters of Cr3+ Ion in Red and Deep Red-Emitting Phosphors“, ECS Journal of Solid State Science and Technology, Vol.8, pp.R164-R168, 2019.
[38] Sadao Adachi, “Review—Photoluminescence Properties of Cr3+-Activated Oxide Phosphors“, ECS Journal of Solid State Science and Technology, Vol. 10, p. 026001, 2021.