First-principles investigation of BaFe2As2(001)

dc.contributor.author	Profeta, G.
dc.contributor.author	Franchini, C.
dc.contributor.author	Gamalath, K.A.I.L.W.
dc.contributor.author	Continenza, A.
dc.date.accessioned	2013-05-16T03:03:44Z
dc.date.available	2013-05-16T03:03:44Z
dc.date.issued	2010
dc.identifier.citation	Physical review B 82, 195407 (2010)	en_US
dc.identifier.uri	http://archive.cmb.ac.lk:8080/xmlui/handle/70130/3978
dc.description.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.	en_US
dc.language.iso	en	en_US
dc.title	First-principles investigation of BaFe2As2(001)	en_US
dc.type	Research Abstract	en_US