First-principles investigation of ${\text{BaFe}}_{2}{\text{As}}_{2}(001)$

First-principles investigation of ${BaFe}_{2} {As}_{2} (001)$

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

Phys. Rev. B 82, 195407 – Published 4 November 2010

Abstract

The structural, electronic, and magnetic properties of several different terminations of the ${BaFe}_{2} {As}_{2} (001)$ 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.

Received 28 July 2010

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

Authors & Affiliations

G. Profeta¹, C. Franchini², K. A. I. L. W. Gamalath³, and A. Continenza⁴

¹SPIN-CNR, Dipartimento di Fisica, Università degli Studi di L’Aquila, Via Vetoio 10 L’Aquila, Italy
²Faculty of Physics, Center for Computational Materials Science, Universität Wien, Sensengasse 8/12, A-1090 Wien, Austria
³Department of Physics, University of Colombo, Colombo 03, Sri Lanka
⁴CNISM, Dipartimento di Fisica, Università degli Studi di L’Aquila, Via Vetoio 10 L’Aquila, Italy

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand

Issue

Vol. 82, Iss. 19 — 15 November 2010

Reuse & Permissions

Access Options

Author publication services for translation and copyediting assistance advertisement

Physical Review B

covering condensed matter and materials physics

First-principles investigation of ${BaFe}_{2} {As}_{2} (001)$

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

Phys. Rev. B 82, 195407 – Published 4 November 2010

Abstract

Authors & Affiliations

Article Text (Subscription Required)

References (Subscription Required)

Issue

Access Options

Physical Review B

covering condensed matter and materials physics

First-principles investigation of BaFe2As2(001)

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

Phys. Rev. B 82, 195407 – Published 4 November 2010

Abstract

Authors & Affiliations

Article Text (Subscription Required)

References (Subscription Required)

Issue

Access Options

Authorization Required

Other Options

Download & Share

Images

Figure 1

Figure 2

Figure 3

Figure 4

Figure 5

Figure 6

Figure 7

Log In

Search

Article Lookup

Paste a citation or DOI

Enter a citation

First-principles investigation of ${BaFe}_{2} {As}_{2} (001)$