A modified parametrization scheme for the complete neglect of differential overlap method with relativistic correction of orbital exponents and energy levels with particular applications to rare earth compounds

1992 ◽  
Vol 96 (6) ◽  
pp. 4518-4525
Author(s):  
G. S. Wu ◽  
H. Ma ◽  
S. H. Lin
Keyword(s):  
Rare Earth ◽  
Energy Levels ◽  
Relativistic Correction ◽  
Rare Earth Compounds ◽  
Parametrization Scheme ◽  
Complete Neglect ◽  
Overlap Method ◽  
Neglect Of Differential Overlap ◽  
Orbital Exponents

Theoretical Study of Energy-Level Splitting of Cs2NaPrCl6 Crystal

2012 ◽  
Vol 268-270 ◽  
pp. 11-14
Author(s):  
Mei Ling Duan ◽  
Jin Hong Li ◽  
Xiao Feng Yang
Keyword(s):  
Rare Earth ◽  
Energy Level ◽  
Theoretical Calculation ◽  
Theoretical Consideration ◽  
Theoretical Study ◽  
Energy Levels ◽  
Rare Earth Compounds ◽  
Energy Matrix ◽  
Cubic Crystal ◽  
Complete Energy Matrix

The 91×91 complete energy matrix of 4f2 configuration ion Pr3+ in octahedral cubic crystal field has been constructed based upon the combination of Racah’s group-theoretical consideration with Slater’s wavefunctions. The energy levels of the neat hexachloride elpasolite crystals Cs2NaPrCl6 containing rare earth Pr3+ ion have been calculated. The results imply that the diagonalization to the complete energy matrix can be received as an effective method of performing a theoretical calculation to the rare earth compounds.

The fermi momenta of some face centred cubic rare earth compounds

1965 ◽  
Vol 14 (3) ◽  
pp. 179-180 ◽  
Author(s):  
M.I. Darby ◽  
K.N.R. Taylor
Keyword(s):  
Rare Earth ◽  
Rare Earth Compounds

Crystal field and valence change effects in anomalous rare-earth compounds

1976 ◽  
Vol 3 (1-2) ◽  
pp. 67-83 ◽  
Author(s):  
B. Coqblin ◽  
A.K. Bhattacharjee ◽  
B. Cornut ◽  
F. Gonzalez-Jimenez ◽  
J.R. Iglesias-Sicardi ◽  
...  
Keyword(s):  
Rare Earth ◽  
Crystal Field ◽  
Rare Earth Compounds ◽  
Valence Change
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