First-principles investigation of BaFe2As2(001)

Autor(en)

G Profeta, Cesare Franchini, K. A. I. L. W. Gamalath, A Continenza

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

Università degli Studi dell’Aquila, University of Colombo

Journal

Physical Review B

Band

82

Anzahl der Seiten

7

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.82.195407

Publikationsdatum

2010

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/cdeafbd0-e737-4202-a841-ff03188fba39