The Self-Interaction Corrected Local Spin Density Approximation with Vosko, Wilk and Nusair Correlation and Full Relativistic Corrections: Application to Molecules, Cyclopropellanes, Ethers, Thioethers, Crown-Thioethers and their Ni, Co, Fe, and Cu Complexes

Author(s):  
M. A. Whitehead
2003 ◽  
Vol 802 ◽  
Author(s):  
L. Petit ◽  
A. Svane ◽  
Z. Szotek ◽  
W. M. Temmerman

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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