Role of nonspherical double counting in DFT+DMFT: Total energy and structural optimization of pnictide superconductors
Oleg Kristanovski, Alexander B. Shick, Frank Lechermann, Alexander I. Lichtenstein
DOI 10.1103/PhysRevB.97.201116 · Physical Review B
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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.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LaFeAsO Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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