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.
First-principles investigation of BaFe(2)As(2)(001) / Profeta G; Franchini C; Gamalath KAILW; Continenza A. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 82:19(2010), pp. 1-7. [10.1103/PhysRevB.82.195407]
First-principles investigation of BaFe(2)As(2)(001)
Franchini CMembro del Collaboration Group
;
2010
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
