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.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.identifier.citation | Physical review B 82, 195407 (2010) | en_US |
| dc.identifier.uri | http://archive.cmb.ac.lk/handle/70130/3978 | |
| dc.language.iso | en | en_US |
| dc.title | First-principles investigation of BaFe2As2(001) | en_US |
| dc.type | Article | en_US |