Effective band structure of Ru-doped BaFe2As2
- Author(s)
- M. Reticcioli, G. Profeta, C. Franchini, A. Continenza
- Abstract
The use of lattice cells in real space that are arbitrarily larger than the primitive one, is nowadays more and more often required by ab initio calculations to study disorder, vacancy or doping effects in real materials. This leads, however, to complex band structures which are hard to interpret. Therefore an unfolding procedure is sought for in order to obtain useful data, directly comparable with experimental results, such as angle-resolved photoemission spectroscopy measurements. Here, we present an extension of the unfolding procedure recently implemented in the VASP code, which includes a projection scheme that leads to a full reconstruction of the primitive space. As a test case, we apply this newly implemented scheme to the Ru-doped BaFe2As2 superconducting compound. The results provide a clear description of the effective electronic band structure in the conventional Brillouin zone, highlighting the crucial role played by doping in this compound.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- University of L'Aquila
- Journal
- Journal of Physics: Conference Series
- Volume
- 689
- No. of pages
- 6
- ISSN
- 1742-6588
- DOI
- https://doi.org/10.1088/1742-6596/689/1/012027
- Publication date
- 03-2016
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- ASJC Scopus subject areas
- General Physics and Astronomy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/c46ccc0f-8837-44ad-9a87-5e4f4ae0cf28