Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap

2007 ◽  
Vol 126 (21) ◽  
pp. 214102 ◽  
Author(s):  
E. Fabiano ◽  
F. Della Sala
Keyword(s):  
Energy Gap ◽  
Second Order ◽  
Exchange Correlation ◽  
Self Energy ◽  
Exchange Correlation Potential ◽  
Correlation Potential

Electronic Structures of Icosahedral C60 and C60X (X=K, O and Cl) Clusters

1990 ◽  
Vol 206 ◽  
Author(s):  
Susumu Saito
Keyword(s):  
Electronic Structures ◽  
Energy Gap ◽  
Local Density ◽  
Alkali Metal Atom ◽  
Foreign Atom ◽  
Exchange Correlation ◽  
Exchange Correlation Potential ◽  
Unoccupied State ◽  
Occupied State ◽  
Correlation Potential

ABSTRACTI report the electronic structures of “buckminsterfullerene”, C60 cluster with truncated-icosahedron geometry, and C60X where X is a foreign atom trapped at the center of the C60 cage (X=K, O, and Cl). The local-density approximation with Xα exchange-correlation potential is used. The obtained electronic structure of C60 has a rather large energy gap between the completely occupied highest-occupied state and the lowest-unoccupied state, in accord with previous calculations. In the case of C60K, a valence electron of an alkali-metal atom is found to transfer to the outer C60 surface. On the other hand, in C60O and C60Cl, 2p state of O and 3p state of Cl appear inside the energy gap of the pure C60 cluster. Such variety of results indicates great possibilities of C60X as constructing units of new materials.

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