Electronic structure of transition-metal nitrosyls. X.alpha.-SW and configuration interaction calculations of the valence ionization potentials of tricarbonylnitrosylcobalt and tetracarbonylnitrosylmanganese

1981 ◽  
Vol 103 (17) ◽  
pp. 5226-5231 ◽  
Author(s):  
Bruce E. Bursten ◽  
J. Robert Jensen ◽  
Douglas J. Gordon ◽  
Paul M. Treichel ◽  
Richard F. Fenske
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Configuration Interaction ◽  
Ionization Potentials ◽  
Configuration Interaction Calculations ◽  
Metal Nitrosyls

THE EFFECT OF 3dn IMPURITIES IN THE YBa2Cu3O7−δ SUPERCONDUCTOR

1993 ◽  
Vol 07 (22) ◽  
pp. 1449-1456
Author(s):  
G. A. R. LIMA ◽  
VITOR TORRES ◽  
A. FAZZIO
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Atomic Number ◽  
Configuration Interaction ◽  
Narrow Band ◽  
Correlation Effects ◽  
Chemical Trends

The electronic structure of the CuO chain and the CuO 2 plane in the superconductor YBa 2 Cu 3 O 7−δ doped with 3dn transition-metal (TM) atoms are investigated. The calculations were performed through the semiempirical INDO/S technique, where the correlation effects are taken into account by the Configuration Interaction (CI) procedure. We also calculated, for all 3dn impurities, the Hubbard parameters Udd corresponding to a narrow band. The results obtained demonstrate clear chemical trends in the electronic structure of the 3d's, from Ti to Ni, when they substitute Cu(1) and Cu(2) sites; the hybridization decreases when the atomic number Z decreases. Our work provides a picture which is important to understand the change in T c when the host is doped with TM atom.

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