Record Details

Title:
Role of nonspherical double counting in DFT+DMFT: Total energy and structural optimization of pnictide superconductors
Affiliation(s):
EuXFEL staff, Other
Author group:
Theory
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Topic:
Scientific area:
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.
Imprint:
American Physical Society, 2018
Journal Information:
Physical Review B, 97 (20), 201116 (2018)
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Language(s):
English


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 Record created 2018-11-27, last modified 2018-12-19

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