Chakrabarti, Aparna; Kratzer, Peter; Scheffler, M.:
Surface reconstructions and atomic ordering in In_x Ga_1-x As(001) films: A density functional theory study
In: Physical Review B : Condensed matter and materials physics, Band 74 (2006), 245328/1-11
2006Artikel/Aufsatz in Zeitschrift
Physik (inkl. Astronomie)
Damit verbunden: 1 Publikation(en)
Titel:
Surface reconstructions and atomic ordering in In_x Ga_1-x As(001) films: A density functional theory study
Autor*in:
Chakrabarti, Aparna;Kratzer, PeterUDE
GND
105650420
LSF ID
14826
ORCID
0000-0001-5947-1366ORCID iD
ORCID
0000-0003-4790-4616ORCID iD
Sonstiges
der Hochschule zugeordnete*r Autor*in
;
Scheffler, M.
Erscheinungsjahr:
2006

Abstract:

Density-functional theory calculations were carried out for various surface reconstructions of atomically ordered thin films of In_xGa_1−xAs on the InP(001) substrate for compositions close to x=1/2. In addition to the known (n×3) and (2×4) reconstructions, a gallium-rich zeta(4×2) reconstruction, so far only observed for binary arsenides, is predicted. Moreover, the possibility of a c(4×4) reconstruction, either purely terminated by As-As dimers or mixed with heterodimers, as well as the possible occurrence of heterodimers in other reconstructions have been investigated. From our calculated film formation energies, these reconstructions are expected to play a minor role for In_xGa_1−xAs films under thermodynamic equilibrium conditions. For the surface-induced atomic ordering in the In_xGa_1−xAs films, our calculations are in line with known trends for In_xGa_1−xP alloys. In general, the energetic preference for near-surface ordering in the In_xGa_1−xAs system is found to be somewhat weaker than in the In_xGa_1−xP system.