First-principles investigation of BaFe2As2(001)
- Author(s)
- G Profeta, Cesare Franchini, K. A. I. L. W. Gamalath, A Continenza
- Abstract
The structural, electronic, and magnetic properties of several different terminations of the BaFe2As2(001) surface are investigated by means of first-principles calculations. Analysis of the surface stability as a function of the chemical potentials reveals that the three possible terminations (As, full and half Ba coverage) can all be stabilized in different chemical-potential ranges. We determine the most stable structure in each case and study its magnetic and electronic properties. A study of the scanning tunnel microscope maps and work functions provides helpful insights for the interpretation of the still debated experimental findings.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- University of L'Aquila, University of Colombo
- Journal
- Physical Review B
- Volume
- 82
- No. of pages
- 7
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.82.195407
- Publication date
- 2010
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/cdeafbd0-e737-4202-a841-ff03188fba39