Exact‐exchange extension of the local‐spin‐density approximation in atoms. II. The iron series

1984 ◽  
Vol 80 (11) ◽  
pp. 5703-5708 ◽  
Author(s):  
Stefano Baroni
Keyword(s):  
Spin Density ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Local Spin ◽  
Exact Exchange

SIC-LSD study of δ-Pu and PuO2±x

2003 ◽  
Vol 802 ◽  
Author(s):  
L. Petit ◽  
A. Svane ◽  
Z. Szotek ◽  
W. M. Temmerman
Keyword(s):  
Spin Density ◽  
Ground State ◽  
Electronic Structures ◽  
The Self ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Ground State Configuration ◽  
Local Spin ◽  
Δ Phase ◽  
State Configuration

ABSTRACTThe electronic structures of actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the 5f electron manifold is considered to consist of both localized and delo-calized states, and by varying their relative proportions the energetically most favourable (ground state) configuration can be established. Specifically, we discuss elemental Pu in its δ-phase, and the effects of adding O to PuO2.

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