scholarly journals Semi-ab initio calculations of superposition model and crystal field parameters for Co2+ ions using the exchange charge model

2008 ◽  
Vol 69 (10) ◽  
pp. 2401-2410 ◽  
Author(s):  
M.G. Brik ◽  
Yau-Yuen Yeung
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Field ◽  
Superposition Model ◽  
Charge Model ◽  
Exchange Charge Model ◽  
Crystal Field Parameters

scholarly journals Ab-initio calculations of the crystal-field parameters and energy level structure for Yb3+ doped in tantalate

2013 ◽  
Vol 62 (1) ◽  
pp. 013102
Author(s):  
Gao Jin-Yun ◽  
Zhang Qing-Li ◽  
Sun Dun-Lu ◽  
Liu Wen-Peng ◽  
Yang Hua-Jun ◽  
...  
Keyword(s):  
Energy Level ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Field ◽  
Level Structure ◽  
Energy Level Structure ◽  
Crystal Field Parameters

Crystal–field parameters from ab initio calculations

2009 ◽  
Vol 488 (2) ◽  
pp. 591-594 ◽  
Author(s):  
Michael F. Reid ◽  
Chang-Kui Duan ◽  
Hongwei Zhou
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Field ◽  
Crystal Field Parameters

ON THE CRYSTAL FIELD ANALYSIS OFCr4+ENERGY LEVELS INRb2CrF6

2006 ◽  
Vol 20 (17) ◽  
pp. 1007-1014 ◽  
Author(s):  
M. G. BRIK
Keyword(s):  
Crystal Field ◽  
Energy Levels ◽  
Experimental Spectrum ◽  
Field Analysis ◽  
Crystal Field Theory ◽  
Crystal Field Strength ◽  
Charge Model ◽  
Exchange Charge Model ◽  
Racah Parameters ◽  
Crystal Field Parameters

Optical absorption spectrum of Cr4+ion in Rb2CrF6is analyzed using the exchange charge model of crystal field theory. The crystal field parameters acting on the optical electrons of Cr4+are calculated using the crystal structure data; a good agreement between the calculated and observed energy levels of Cr4+in the title host is demonstrated. The crystal field strength Dq=2159 cm-1and Racah parameters B=639 cm-1, C=3605 cm-1were evaluated from the experimental spectrum.

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.

scholarly journals Advances of crystal field theory and exchange charge model

2019 ◽  
Vol 21 (4) ◽  
Author(s):  
M.G. Brik ◽  
◽  
N.M. Avram ◽  
C.N. Avram ◽  
◽  
...  
Keyword(s):  
Field Theory ◽  
Crystal Field ◽  
Crystal Field Theory ◽  
Charge Model ◽  
Exchange Charge Model

Investigations of the EPR g Factors for Er3+ in CaMoO4

2004 ◽  
Vol 59 (6) ◽  
pp. 341-345 ◽  
Author(s):  
Shao-Yi Wu ◽  
Hui-Ning Dong
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Crystal Field ◽  
Structural Data ◽  
Order Perturbation ◽  
Tetragonal Symmetry ◽  
Superposition Model ◽  
Paramagnetic Resonance ◽  
Crystal Field Parameters ◽  
Electron Paramagnetic ◽  
G Factors

The electron paramagnetic resonance (EPR) g factors g‖ and g⊥ for Er3+ in CaMoO4 are theoretically investigated by using the perturbation formulas of the g factors for a 4f11 ion in tetragonal symmetry. In these formulas, the contributions to the g factors arising from the second-order perturbation terms and the admixture of various states are considered. The crystal-field parameters for the tetragonally distorted tetrahedra are determined by using the superposition model and the structural data of the impurity Er3+ on the host Ca2+ site in CaMoO4. The calculated g factors agree with the observed values. The validity of the results is discussed.

Prediction on Mn4+ -Doped Germanate Red Phosphor by Crystal Field Calculation on Basis of Exchange Charge Model: A Case Study on K2 Ge4 O9 :Mn4+

2016 ◽  
Vol 99 (7) ◽  
pp. 2388-2394 ◽  
Author(s):  
Pengfei Li ◽  
Mikhail G. Brik ◽  
Lejing Li ◽  
Jin Han ◽  
Xiaoman Li ◽  
...  
Keyword(s):  
Crystal Field ◽  
Field Calculation ◽  
Red Phosphor ◽  
Charge Model ◽  
Exchange Charge Model

scholarly journals Calculation Of The Crystal Field Parameters For Eu3+ Doped In SrAl2O4 And SrIn2O4 Spinels

2012 ◽  
Vol 56 (1) ◽  
pp. 132-138
Author(s):  
M. L. Stanciu
Keyword(s):  
Experimental Data ◽  
Rare Earth ◽  
Crystal Field ◽  
Energy Levels ◽  
Superposition Model ◽  
Strontium Aluminate ◽  
Intrinsic Parameters ◽  
Broadband Emission ◽  
Host Materials ◽  
Crystal Field Parameters

AbstractStrontium aluminate (SrAl2O4) and the indium aluminate (SrIn2O4) spinels have been proven to be efficient host materials, which offer the possibility of generating broadband emission after doping with rare earth trivalent ions. The present work is devoted to the calculation of the crystal field parameters and the energy levels of the trivalent europium doped in SrAl2O4 and SrIn2O4 spinels, using the superposition model of the crystal field. Using the intrinsic parameters for Eu3+-O2− bonds, and the geometry structure of the each crystal, we modeled the CFPs and simulated the low-lying energy levels schemes. The obtained results are compared with the experimental data and discussed.

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