Large effects of subtle electronic correlations on the energetics of vacancies in α-Fe

Abstract : We study the effect of electronic Coulomb correlations on the vacancy formation energy in para-magnetic α-Fe within ab initio dynamical mean-field theory. The calculated value for the formation energy is substantially lower than in standard density-functional calculations and in excellent agreement with experiment. The reduction is caused by an enhancement of electronic correlations at the nearest neighbors of the vacancy. This effect is explained by subtle changes in the corresponding spectral function of the d-electrons. The local lattice relaxations around the vacancy are substantially increased by many-body effects.
Document type :
Preprints, Working Papers, ...
Complete list of metadatas

Cited literature [80 references]  Display  Hide  Download

https://hal-cea.archives-ouvertes.fr/cea-01341606
Contributor : Emmanuelle de Laborderie <>
Submitted on : Monday, July 4, 2016 - 2:50:06 PM
Last modification on : Thursday, May 16, 2019 - 6:36:05 PM
Long-term archiving on : Wednesday, October 5, 2016 - 3:33:15 PM

File

1606.05121v1.pdf
Files produced by the author(s)

Identifiers

  • HAL Id : cea-01341606, version 1
  • ARXIV : 1606.05121

Citation

Pascal Delange, Thomas Ayral, Michel Ferrero, Olivier Parcollet, Silke Biermann, et al.. Large effects of subtle electronic correlations on the energetics of vacancies in α-Fe. 2016. ⟨cea-01341606⟩

Share

Metrics

Record views

290

Files downloads

176