Abstract
The g factors and the ligand superhyperfine parameters A′ and B′ for Ni3+ in KMgF3, CsCaF3 and RbCaF3 are theoretically studied from the formulas of these parameters for a 3d7 ion under octahedral environments in the weak field scheme. The unpaired spin densities for the fluorine 2s, 2p σ and 2p π orbitals are quantitatively determined from the molecular orbital and configuration interaction coefficients based on the cluster approach. The calculated results show good agreement with the experimental data, based on only one adjustable parameter (i.e., the proportionality factor ρ related to the ligand s- and p-orbitals). The superhyperfine parameters for the axial and planar ligands in RbCaF3:Ni3+ are satisfactorily interpreted from the different impurity-ligand distances due to the elongation of the ligand octahedron during cubic-to-tetragonal phase transition.
Similar content being viewed by others
References
H Manaa, Y Guyot and R Moncorge, Phys. Rev. B48, 3633 (1993)
J M García-Lastra, J Y Buzaré, M T Barriuso, J A Aramburu and M Moreno, Phys. Rev. B75, 155101 (2007)
M C M de Lucas, F Rodriguez and M Moreno, J. Phys.: Condens. Matter 7, 7535 (1995)
C N Avram, M G Brik, I Tanaka and N M Avram, Physica B355, 164 (2005)
F Lahoz, B Villacampa and R Alcala, J. Phys. Chem. Solids 58, 881 (1997)
S López-Moraza, L Seijo and Z Barandiarán, Int. J. Quant. Chem. 77, 961 (2000)
J F Li, X Y Kuang, X F Huang, C Lu and A J Mao, J. Magn. Magn. Mater. 309, 113 (2007)
W C Zheng, P Ren and S Y Wu, Physica B291, 123 (2000)
S R Zhang, H G Liu, G Q Qu and W C Zheng, Phys. Stat. Solidi B245, 197 (2008)
T P P Hall, W Hayes, R W H Stevenson and J Wilkens, J. Chem. Phys. 39, 35 (1963)
R Alcala and B Villacampa, Solid State Commun. 90, 13 (1994)
R Alcala, E Zorita and P J Alonso, Solid State Commun. 68, 167 (1988)
T P P Hall, W Hayes, R W H Stevenson and J Wilkens, J. Chem. Phys. 38, 1977 (1963)
J H M Thornley, C G Windsor and J Owen, Proc. R. Soc. (London) A284, 252 (1965)
A Raizman, A Schoenberg and J T Suss, Phys. Rev. B20, 1863 (1979)
S Sugano, Y Tanabe and H Kamimura, Multiplets of transition-metal ions in crystals (Academic Press, New York, 1970)
A Abragam and B Bleanely, Electron paramagnetic resonance of transition ions (Oxford University Press, London, 1970)
J Owen and J H M Thornley, Rep. Prog. Phys. 29, 675 (1966)
R S Mulliken, J. Chim. Phys. 46, 497 (1967)
X Y Gao, S Y Wu, W H Wei and W Z Yan, Z. Naturforsch. A60, 145 (2005)
R D Shannon, Acta Crystallogr. A32, 751 (1976)
M Moreno, M T Barriuso and J A Aramburu, Appl. Magn. Reson. 3, 283 (1992)
R M Hazen and C T Prewitt, Am. Min. 62, 309 (1977)
K A Müller, W Berlinger and F Waldner, Phys. Rev. Lett. 21, 814 (1968)
H Thomas and K A Müller, Phys. Rev. Lett. 21, 1256 (1968)
W C Zheng, S Y Wu and H N Dong, Physica B322, 80 (2002)
S Y Wu, W C Zheng and P Ren, Appl. Magn. Reson. 18, 565 (2000)
E Clementi and D L Raimondi, J. Chem. Phys. 38, 2686 (1963)
E Clementi, D L Raimondi and W P Reinhardt, J. Chem. Phys. 47, 1300 (1967)
G C Allen and K D Warren, Inorg. Chem. 8, 1895 (1969)
D Hernandez, F Rodriguez, M Moreno and H U Gudel, Physica B265, 186 (1999)
M Moreno, M T Barriuso and J A Aramburu, J. Phys.: Condens. Matter 4, 9481 (1992)
H G Drickamer, in: Solid state physics edited by F Seitz and D Turnbull (Academic Press, New York, 1965) Vol. 17, p. 1
P H M Uylings, A J J Raassen and J F Wyart, J. Phys. B17, 4103 (1984)
G L McPherson, R C Kach and G D Stucky, J. Chem. Phys. 60, 1424 (1974)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Hu, Y.X., Wu, S.Y., Wang, X.F. et al. Studies of the g factors and the superhyperfine parameters for Ni3+ in the fluoroperovskites. Pramana - J Phys 72, 989–997 (2009). https://doi.org/10.1007/s12043-009-0091-y
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s12043-009-0091-y
Keywords
- Electron paramagnetic resonance
- crystal- and ligand-field theory
- hyperfine interactions
- Ni3+
- KMgF3
- RbCaF3
- CsCaF3