Investigations on the EPR Parameters of KMgF_3:Cr^{+}

• Authors: M. Kuang , S. Wu , X. Hu , G. Li , H. Zu
• Languages of publication: EN

Abstracts

EN

The electron paramagnetic resonance parameters (i.e., g factor, hyperfine structure constant and superhyperfine parameters) of KMgF_3:Cr^{+} are theoretically investigated from the perturbation formulae of these parameters for an octahedral 3 d^5 cluster. As for the calculations of g factor and hyperfine structure constant, both the contributions from the crystal-field and charge transfer mechanisms are included based on the cluster approach. The metal to ligand charge transfer contribution to the g-shift Δg ( ≈ g-2.0023) is the same (negative) in sign and much larger in magnitude as compared to the crystal-field one. The conventional argument that the charge transfer contributions to zero-field splittings are negligible for 3 d^5 ions in fluorides is no longer suitable for Δg analysis of KMgF_3:Cr^{+} due to the dominant second-order charge transfer perturbation term. The charge transfer contribution to hyperfine structure constant exhibits the same sign and about 4% of the crystal-field one. The unpaired spin densities of the fluorine 2s, 2pσ and 2pπ orbitals are quantitatively acquired from the relationships with the relevant molecular orbital coefficients using the uniform model. The present treatments are superior to the previous calculations of directly fitting the experimental superhyperfine parameters.

Keywords

EN

75.10.Dg; 76.30.Fc

Discipline

• 76.30.Fc: Iron group (3d) ions and impurities (Ti-Cu)
• 75.10.Dg: Crystal-field theory and spin Hamiltonians(see also 71.70.Ch Crystal and ligand fields)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 125
• Issue: 5
• Pages: 1224-1228

Dates

published

2014-05

received

2013-05-24

(unknown)

2014-03-13

Contributors

author

M. Kuang

• School of Physical Electronics, University of Electronic Science and Technology of China Chengdu 610054, P.R. China

author

S. Wu

• School of Physical Electronics, University of Electronic Science and Technology of China Chengdu 610054, P.R. China

author

X. Hu

• School of Physical Electronics, University of Electronic Science and Technology of China Chengdu 610054, P.R. China

author

G. Li

• School of Physical Electronics, University of Electronic Science and Technology of China Chengdu 610054, P.R. China

author

H. Zu

• School of Physical Electronics, University of Electronic Science and Technology of China Chengdu 610054, P.R. China

References

• [1] D.R. Lee, T.P.J. Han, B. Henderson, Appl. Phys. A 59, 365 (1994), doi: 10.1007/BF00331713
• [2] G. Kitis, C. Furetta, C. Sanipoli, A. Scacco, Radiat. Prot. Dosim. 65, 93 (1996)
• [3] A. Caramanian, J.P. Souron, P. Gredin, A. de Kozak, J. Derouet, B. Viana, J. Lumin. 104, 161 (2003), doi: 10.1016/S0022-2313(03)00013-9
• [4] R. Augusto, Z. López, G.S. Dixon, Phys. Lett. A 58, 267 (1976), doi: 10.1016/0375-9601(76)90095-5
• [5] P. García-Fernández, A. Trueba, B. Gacía-Cueto, J.A. Aramburu, M.T. Barriuso, M. Moreno, Phys. Rev. B 83, 125123 (2011), doi: 10.1103/PhysRevB.83.125123
• [6] A. Buzulutskov, Y. Vanyushkin, Nucl. Instrum. Methods Phys. Res. A 343, 241 (1994), doi: 10.1016/0168-9002(94)90557-6
• [7] A.S. Bhalla, R. Guo, R. Roy, Mater. Res. Innov. 4, 3 (2000), doi: 10.1007/s100190000062
• [8] A. Abragam, B. Bleaney, Electron Parmagnetic Resonance of Transition Ions, Oxford University Press, London 1970
• [9] A.S. Chakravarty, Introduction to the Magnetic Properties of Solids, Wiley InterScience, New York 1980
• [10] H.L. Van Camp, Y.W. Kim, Phys. Rev. B 11, 3098 (1975), doi: 10.1103/PhysRevB.11.3098
• [11] J.J. Davies, K. Horai, J. Phys. C 4, 671 (1971), doi: 10.1088/0022-3719/4/5/016
• [12] J.J. Davies, Phys. Lett. A 40, 423 (1972), doi: 10.1016/0375-9601(72)90561-0
• [13] T.P.P. Hall, W. Hayes, R.W.H. Stevenson, J. Chem. Phys. 38, 1977 (1963), doi: 10.1063/1.1733906
• [14] A.B.P. Lever, Inorganic Electronic Spectroscopy, Elsevier, Amsterdam 1984
• [15] R.R. Sharma, in: Advances in Mössbauer Spectroscopy, Eds. B.V. Thosar, P.K. Lyenga, Elsevier Science, Amsterdam 1983
• [16] W.L. Yu, M.G. Zhao, Phys. Rev. B 37, 9254 (1988), doi: 10.1103/PhysRevB.37.9254
• [17] S.Y. Wu, X.Y. Gao, H.N. Dong, J. Magn. Magn. Mater. 301, 67 (2006), doi: 10.1016/j.jmmm.2005.06.010
• [18] H. Ziegler, Phys. Status Solidi B 49, 367 (1972), doi: 10.1002/pssb.2220490135
• [19] J.S. Griffith, The Theory of Transition-Metal Ions, Cambridge Press, London 1964
• [20] J. Owen, J.H.M. Thornley, Rep. Prog. Phys. 29, 675 (1966), doi: 10.1088/0034-4885/29/2/306
• [21] T.P.P. Hall, W. Hayes, R.W.H. Stevenson, J. Wilkens, J. Chem. Phys. 39, 35 (1963), doi: 10.1063/1.1734030
• [22] R.C. Weast, CRC Handbook of Chemistry and Physics, CRC Press, Boca Raton 1989
• [23] G. Fernandez Rodrigo, L. Pueyo, M. Moreno, M.T. Barriuso, J. Solid State Chem. 67, 64 (1987), doi: 10.1016/0022-4596(87)90339-2
• [24] M.G. Zhao, J.A. Xu, G.R. Bai, H.S. Xie, Phys. Rev. B 27, 1516 (1983), doi: 10.1103/PhysRevB.27.1516
• [25] H. Watanabe, J. Phys. Chem. Solids 28, 961 (1967), doi: 10.1016/0022-3697(67)90211-9
• [26] E. Clementi, D.L. Raimondi, J. Chem. Phys. 38, 2686 (1963), doi: 10.1063/1.1733573
• [27] E. Clementi, D.L. Raimondi, W.P. Reinhardt, J. Chem. Phys. 47, 1300 (1967), doi: 10.1063/1.1712084
• [28] B.R. McGarvey, J. Phys. Chem. 71, 51 (1967), doi: 10.1021/j100860a007
• [29] G.L. McPerson, R.C. Koch, G.D. Stucky, J. Chem. Phys. 60, 1424 (1974), doi: 10.1063/1.1681215
• [30] U. Kaufmann, A. Räuber, J. Schneider, J. Phys. C 8, L381 (1975), doi: 10.1088/0022-3719/8/18/002

Identifiers

DOI

10.12693/APhysPolA.125.1224