Abstract
We present calculations of structural and magnetic properties of the iron-pnictide superconductor LaFeAsO including electron-electron correlations. For this purpose we apply a fully charge self-consistent combination of density-functional theory with the dynamical mean-field theory, allowing for the calculation of total energies. We find that the inclusion of correlation effects gives a good agreement of the arsenic position with experimental data even in the paramagnetic (high-temperature) phase. Going to low temperatures, we study the formation of the ordered moment in the striped spin-density-wave phase, yielding an ordered moment of about , again in good agreement with experiments. This shows that the inclusion of correlation effects improves both structural and magnetic properties of LaFeAsO at the same time.
- Received 4 May 2011
DOI:https://doi.org/10.1103/PhysRevB.84.054529
©2011 American Physical Society