scholarly journals Band gaps and electronic structure of transition-metal compounds

1985 ◽  
Vol 55 (4) ◽  
pp. 418-421 ◽  
Author(s):  
J. Zaanen ◽  
G. A. Sawatzky ◽  
J. W. Allen
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Transition Metal Compounds ◽  
Band Gaps ◽  
Metal Compounds

The electronic structure and superexchange interactions in transition-metal compounds

1987 ◽  
Vol 65 (10) ◽  
pp. 1262-1271 ◽  
Author(s):  
J. Zaanen ◽  
G. A. Sawatzky
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Transition Metal ◽  
Theoretical Calculations ◽  
Transition Metal Compounds ◽  
Band Gaps ◽  
Transfer Energy ◽  
Metal Compounds ◽  
Comparison With Experiment ◽  
Charge Transfer Energy

In this paper, we discuss the electronic structure of transition-metal compounds in light of a new theoretical approach using an Anderson impurity Hamiltonian. We arrive at conclusions concerning the magnitude of parameters such as the d–d Coulomb interaction (U) and the charge-transfer energy (Δ) for the transition-metal monoxides, based on theoretical calculations of the band gaps, the optical spectra, photoelectron and inverse-photoelectron spectral shapes, and comparison with experiment. We find that both Δ and U are large but comparable in magnitude.We discuss the implications for superexchange interactions and show that the observed trends in the Néel temperatures are now well described, whereas the traditional Anderson approach gave a qualitatively different trend.

Electronic Structure and Magnetic Behavior in Polynuclear Transition-Metal Compounds

2003 ◽  
pp. 227-279 ◽  
Author(s):  
Eliseo Ruiz ◽  
Santiago Alvarez ◽  
Antonio Rodríguez-Fortea ◽  
Pere Alemany ◽  
Yann Pouillon ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Magnetic Behavior ◽  
Transition Metal Compounds ◽  
Metal Compounds
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