A new method of calculation of interionic Coulomb exchange contribution to the crystal field parameters

1985 ◽  
Vol 28 (6) ◽  
pp. 889-894 ◽  
Author(s):  
Z. Gajek ◽  
J. Mulak
Keyword(s):  
Crystal Field ◽  
New Method ◽  
Exchange Contribution ◽  
Method Of Calculation ◽  
Crystal Field Parameters

scholarly journals Analytical Investigations of Spin-Spin, Spin-Other-Orbit and Combined Mechanisms of Zero-Field Splitting for 3d3 Ions at Trigonal Symmetry

2009 ◽  
Vol 64 (9-10) ◽  
pp. 646-652
Author(s):  
Qun Wei
Keyword(s):  
Crystal Field ◽  
Magnetic Interaction ◽  
New Method ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Trigonal Symmetry ◽  
Diagonalization Method ◽  
Crystal Field Parameters ◽  
Analytical Expressions

A new method of obtaining approximate analytical expressions of zero-field splitting (ZFS) has been proposed. By analyzing the magnetic interaction mechanisms which affect the properties of ZFS of ground 4A2 state for 3d3 ions at trigonal symmetry, and comparing with the calculated results of complete diagonalization method, the approximate analytical expressions of the contribution to zero-field splitting of 4A2 state from spin-spin (SS), spin-other-orbit (SOO), and combined mechanisms have been obtained. Also the applicability of these approximate analytical expressions has been analyzed. It is shown that the approximate analytical expressions are suitable in a wide crystal field parameters range.

An Intuitive Method for the Determination of Crystal-Field Parameters in Laser Crystals

1993 ◽  
Vol 329 ◽  
Author(s):  
Frederick G. Anderson ◽  
H. Weidner ◽  
P. L. Summers ◽  
R. E. Peale ◽  
B. H. T. Chai
Keyword(s):  
Crystal Field ◽  
Irreducible Representations ◽  
Laser Crystals ◽  
Intuitive Method ◽  
Crystal Field Parameters ◽  
Intuitive Interpretation

AbstractExpanding the crystal field in terms of operators that transform as the irreducible representations of the Td group leads to an intuitive interpretation of the crystal-field parameters. We apply this method to the crystal field experienced by Nd3+ dopants in the laser crystals YLiF4, YVO4, and KLiYF5.

Ground configuration splitting in UCl5

1977 ◽  
Vol 55 (10) ◽  
pp. 937-942 ◽  
Author(s):  
A. F. Leung ◽  
Ying-Ming Poon
Keyword(s):  
Crystal Field ◽  
Energy Levels ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Constant ◽  
Point Charge Model ◽  
X Ray Crystallography ◽  
Charge Model ◽  
Crystal Field Parameters

The absorption spectra of UCl5 single crystal were observed in the region between 0.6 and 2.4 μm at room, 77, and 4.2 K temperatures. Five pure electronic transitions were assigned at 11 665, 9772, 8950, 6643, and 4300 cm−1. The energy levels associated with these transitions were identified as the splittings of the 5f1 ground configuration under the influence of the spin–orbit coupling and a crystal field of C2v symmetry. The number of crystal field parameters was reduced by assuming the point-charge model where the positions of the ions were determined by X-ray crystallography. Then, the crystal field parameters and the spin–orbit coupling constant were calculated to be [Formula: see text],[Formula: see text], [Formula: see text], and ξ = 1760 cm−1. The vibronic analysis showed that the 90, 200, and 320 cm−1 modes were similar to the T2u(v6), T1u(v4), and T1u(v3) of an UCl6− octahedron, respectively.

Studies of local structures for Cu2+ centers in M2Zn(SO4)2·6H2O (M = NH4 and Rb) crystals

2021 ◽  
Vol 76 (4) ◽  
pp. 299-304
Author(s):  
Fu Chen ◽  
Jian-Rong Yang ◽  
Zi-Fa Zhou
Keyword(s):  
Crystal Field ◽  
Elongation Ratio ◽  
Paramagnetic Resonance ◽  
Local Structures ◽  
Epr Parameters ◽  
Structure Constants ◽  
Crystal Field Parameters ◽  
Electron Paramagnetic ◽  
Theoretical Results ◽  
Good Agreement

Abstract The electron paramagnetic resonance (EPR) parameters (g factor g i , and hyperfine structure constants A i , with i = x, y, z) and local structures for Cu2+ centers in M2Zn(SO4)2·6H2O (M = NH4 and Rb) are theoretically investigated using the high order perturbation formulas of these EPR parameters for a 3d 9 ion under orthorhombically elongated octahedra. In the calculations, contribution to these EPR parameters due to the admixture of d-orbitals in the ground state wave function of the Cu2+ ion are taken into account based on the cluster approach, and the required crystal-field parameters are estimated from the superposition model which enables correlation of the crystal-field parameters and hence the studied EPR parameters with the local structures of the Cu2+ centers. Based on the calculations, the Cu–H2O bonds are found to suffer the axial elongation ratio δ of about 3 and 2.9% along the z-axis, meanwhile, the planar bond lengths may experience variation ratio τ (≈3.8 and 1%) along x- and y-axis for Cu2+ center in (NH4)2Zn(SO4)2·6H2O and Rb2Zn(SO4)2·6H2O, respectively. The theoretical results show good agreement with the observed values.

Pseudocontact shifts in lanthanide complexes with variable crystal field parameters

2011 ◽  
Vol 255 (23-24) ◽  
pp. 2810-2820 ◽  
Author(s):  
Sebastiano Di Pietro ◽  
Samuele Lo Piano ◽  
Lorenzo Di Bari
Keyword(s):  
Crystal Field ◽  
Lanthanide Complexes ◽  
Pseudocontact Shifts ◽  
Crystal Field Parameters

Electronic transitions and genuine crystal-field parameters in copper metaborate CuB2O4

2011 ◽  
Vol 84 (7) ◽  
Author(s):  
R. V. Pisarev ◽  
A. M. Kalashnikova ◽  
O. Schöps ◽  
L. N. Bezmaternykh
Keyword(s):  
Crystal Field ◽  
Electronic Transitions ◽  
Crystal Field Parameters
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