Crystal field spectra of d3,7 ions. IV. The weak field representation of the spin-orbit matrices

1970 ◽  
Vol 23 (4) ◽  
pp. 635 ◽  
Author(s):  
J Ferguson
Keyword(s):  
Absorption Spectrum ◽  
Crystal Field ◽  
Weak Field ◽  
Spin Orbit ◽  
Field Representation

The spin-orbit crystal field matrices for d3,7 are given in the weak field repre- sentation. They are used to assign the crystal absorption spectrum of CoSiF6,6H2O.

The weak field representation of the crystal field matrices of d4,6 ions and the electronic absorption spectrum of RbFeF3

1969 ◽  
Vol 22 (9) ◽  
pp. 1809 ◽  
Author(s):  
J Ferguson ◽  
HJ Guggenheim ◽  
ER Krausz
Keyword(s):  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Crystal Field ◽  
Electronic Absorption ◽  
Strong Field ◽  
Weak Field ◽  
Triplet States ◽  
Spin Orbit ◽  
Crystal Field Theory ◽  
Field Representation

The electronic absorption spectrum of RbFeF3 is reported and analysed by means of crystal field theory. It is shown that the strong field formalism is limited for high spin Fe2+ and the weak field representation should be used to interpret the many triplet states. Published spin-orbit weak field matrices for d4,6 are shown to contain errors. The weak field matrices in the absence of spin-orbit coupling have been derived and they are used to assign the spectrum of RbFeF3.

A calculation of the ground-state splitting for Mn 2+ ions in a cubic field

1961 ◽  
Vol 264 (1319) ◽  
pp. 503-515 ◽  
Keyword(s):  
Absorption Spectrum ◽  
Crystal Field ◽  
Ground State ◽  
Field Approximation ◽  
Crystal Field Parameter ◽  
Spin Orbit ◽  
Host Crystal ◽  
Cubic Field ◽  
State Splitting ◽  
Racah Parameters

The ground-state splitting and optical absorption spectrum for a ( d 5 ) 6 S ion in a cubic host crystal are calculated (by means of the simplest crystal field approximation and a complete (d 5 ) configuration) as functions of the Racah parameters B and C , the crystal field parameter ?, the spin-orbit parameter £, and the spin-spin parameters M 0 and M 2 .

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.

INVESTIGATIONS OF ELECTRON-PARAMAGNETIC-RESONANCE PARAMETERS OF OCTAHEDRAL (CrO6)9- and (MnO6)8- CLUSTER IN MgTiO3:Cr3+, SrTiO3:Cr3+ AND SrTiO3:Mn4+ CRYSTALS

2011 ◽  
Vol 25 (21) ◽  
pp. 1779-1785
Author(s):  
MINJIE WANG ◽  
LIANXUAN ZHU ◽  
JIANLIANG DANG
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Crystal Field ◽  
Valence State ◽  
Spin Orbit ◽  
Contribution Rate ◽  
Paramagnetic Resonance ◽  
Epr Parameters ◽  
Experimental Values ◽  
Electron Paramagnetic ◽  
G Factors

The complete high-order perturbation formulas are established by both crystal-field (CF) and charge-transfer (CT) mechanisms. The EPR g factors of MgTiO 3: Cr 3+, SrTiO 3: Cr 3+ and SrTiO 3: Mn 4+ crystals are calculated from the formulas. The calculations of the EPR g factors are in agreement with the experimental values. The contribution rate of the CT mechanism (|ΔgT/ΔgF|) to EPR parameters, increases with the growth of the valence state for the 3dn ions in the crystals. For the higher valence state 3d3 ion Mn 4+ in crystals, the explanation of the EPR parameters reasonably involves both CF and CT mechanisms. The g values are also given from one-spin-orbit-parameter model and crystal-field (CF) mechanism for comparison.

scholarly journals Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra usingQuanty

2018 ◽  
Vol 25 (3) ◽  
pp. 899-905 ◽  
Author(s):  
Patric Zimmermann ◽  
Robert J. Green ◽  
Maurits W. Haverkort ◽  
Frank M. F. de Groot
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Crystal Field ◽  
Transition Metal Ions ◽  
Quantum Mechanical ◽  
Spin Orbit ◽  
Hartree Fock ◽  
Spin Orbit Interactions

Some initial instructions for theQuanty4RIXSprogram written in MATLAB®are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra usingQuanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3dtransition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.

Determination of the spin orbit coupling and crystal field splitting in wurtzite InP by polarization resolved photoluminescence

2018 ◽  
Vol 112 (7) ◽  
pp. 071903 ◽  
Author(s):  
Nicolas Chauvin ◽  
Amaury Mavel ◽  
Ali Jaffal ◽  
Gilles Patriarche ◽  
Michel Gendry
Keyword(s):  
Crystal Field ◽  
Orbit Coupling ◽  
Crystal Field Splitting ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Field Splitting
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