Role of nonspherical double counting in DFT+DMFT: Total energy and structural optimization of pnictide superconductors
Abstract
A simple scheme for avoiding nonspherical double counting in the combination of density functional theory with dynamical mean-field theory (DFT+DMFT) is developed. It is applied to total-energy calculations and structural optimization of the pnictide superconductor LaFeAsO. The results are compared to a recently proposed "exact" double-counting formulation. Both schemes bring the optimized Fe-As interatomic distance close to the experimental value. This resolves the long-standing controversy between DFT+DMFT and experiment for the structural optimization of LaFeAsO.
- Publication:
-
Physical Review B
- Pub Date:
- May 2018
- DOI:
- 10.1103/PhysRevB.97.201116
- arXiv:
- arXiv:1801.03891
- Bibcode:
- 2018PhRvB..97t1116K
- Keywords:
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- Condensed Matter - Materials Science;
- Condensed Matter - Strongly Correlated Electrons
- E-Print:
- 4 pages 2 figures