Thermodynamic and electronic study of Ga1−xMnxN films. A theoretical study
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Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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http://dx.doi.org/ 10.1016/j.susc.2011.05.007 |
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Title
Thermodynamic and electronic study of Ga1−xMnxN films. A theoretical studyAuthor (s)
Date
2011-05-14Publisher
ElsevierISSN
0039-6028Bibliographic citation
Surface Science (Aug. 2011) vol. 605, no. 15-16, p. 1431-1437Type
info:eu-repo/semantics/articlePublisher version
http://www.sciencedirect.com/science/article/pii/S0039602811001841Version
info:eu-repo/semantics/publishedVersionAbstract
Periodic slab calculations based on density functional theory were performed at the B3LYP level to gain insight
into the surfaces of wurtzite GaN nanostructures. The (1010) and (1120) GaN surfaces are the most
the ... [+]
Periodic slab calculations based on density functional theory were performed at the B3LYP level to gain insight
into the surfaces of wurtzite GaN nanostructures. The (1010) and (1120) GaN surfaces are the most
thermodynamically stable surfaces, the energy of the former being slightly smaller than that of the latter. The
thermodynamic stability associated with the equilibrium shape of nanowires was determined using the
calculated values.
Doping with Mn further decreases the surface energy of (1010) and (1120). The minimum surface energy of
Ga1−xMnxN (0.04≤x≤0.17) is found at x ~ 0.08, for (1010) and (1120) slab models. Substitution of Ga with
Mn in different positions relative to the surface shows that the total energy increases as the Mn atoms move
from the surface layer to the interior sites of the slabs. Mn doping is also responsible for decreases in the band
gap energy: the minimum calculated band gap in the Ga1−xMnxN (1010) slab was found at x ~ 0.17, whereas
the (1120) surface presented the corresponding minimum at x ~ 0.04. The magnetic moments associated with
Mn were observed to increase as the ion positions moved closer to the surfaces. [-]
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