Self-interaction-corrected local-spin-density calculations for rare earth materials
Journal Article
·
· International Journal of Quantum Chemistry
The ab initio self-interaction-corrected (SIC) local-spin-density (LSD) approximation is discussed with emphasis on the ability to describe localized f-electron states in rare earth solids. Two methods for minimizing the SIC-LSD total energy functional are discussed, one using a unified Hamiltonian for all electron states, thus having the advantages of Bloch's theorem, the other one employing an iterative scheme in real space. Results for cerium and cerium compounds as well as other rare earths are presented. For the cerium compounds the onset of f-electron delocalization can be accurately described, including the intricate isostructural phase transitions in elemental cerium and CeP. In Pr and Sm the equilibrium lattice constant and zero temperature equation of state is greatly improved in comparison with the LSD results.
- Research Organization:
- Univ. of Aarhus (DK)
- OSTI ID:
- 20020783
- Journal Information:
- International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 5 Vol. 77; ISSN IJQCB2; ISSN 0020-7608
- Country of Publication:
- United States
- Language:
- English
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