Shell model simulations by adiabatic dynamics

1993 ◽  
Vol 5 (8) ◽  
pp. 1031-1038 ◽  
Author(s):  
P J Mitchell ◽  
D Fincham
2002 ◽  
Vol 57 (12) ◽  
pp. 925-928 ◽  
Author(s):  
Wen-Chen Zheng ◽  
Shao-Yi Wu

From the perturbation formulas for the EPR ɡ factors g|| and g⊥ of a 3d7 ion in tetragonal octahedral crystal field based on a cluster approach, the geometrical microstructures of tetragonal Co2+-VO centers in KNbO3 and KTaO3 crystals are obtained by fitting the calculated g|| and g⊥ to the observed values. It is found that the Co2+ ion in Co2+-VO centers is displaced away from the oxygen vacancy VO by 0.3 Å in KNbO3 and by 0.29 Å in KTaO3. These results are comparable with those of Fe3+-VO centers in ABO3 perovskite-type crystals obtained fromboth the shell-model simulations and the embedded-cluster calculations, and from theoretical studies of EPR data. The experimental values of g|| and g⊥ for the tetragonal Co2+-VO centers in both crystals are also explained reasonably.


Author(s):  
Shuqi Yan ◽  
Bin Zhu ◽  
Tong Zhu ◽  
Chune Shi ◽  
Duanyang Liu ◽  
...  

1971 ◽  
Vol 32 (C6) ◽  
pp. C6-33-C6-37 ◽  
Author(s):  
A. ARIMA
Keyword(s):  

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