AB Initio Study of the Ge Adsorption and Diffusion on Si (100) Surface

1993 ◽  
Vol 317 ◽  
Author(s):  
V. Milman ◽  
S.J. Pennycook ◽  
D.E. Jesson ◽  
M.C. Payne ◽  
I. Stich
Keyword(s):  
Scanning Tunneling Microscopy ◽  
Total Energy ◽  
Ab Initio ◽  
Binding Sites ◽  
Diffusion Barriers ◽  
Scanning Tunneling ◽  
Ab Initio Study ◽  
Tunneling Microscopy ◽  
And Migration ◽  
And Diffusion

ABSTRACTWe identify the binding sites for adsorption of a single Ge atom on the Si (100) surface using ab initio total energy calculations. The calculated diffusion barriers are in excellent agreement with experimental estimates. Using a large supercell we resolve the controversy regarding the binding geometry and migration path for the adatom, and investigate the influence of the adatom on the buckling of Si dimers. The adatom induces a buckling defect that is frequently observed using scanning tunneling Microscopy (STM); therefore the study of single adatoms may be experimentally accessible.

Sb-terminated InAs(001)-(2×4) and (2×8) studied using scanning tunneling microscopy and ab initio density functional theory

2001 ◽  
Vol 692 ◽  
Author(s):  
William Barvosa-Carter ◽  
Frank Grosse ◽  
James H. G. Owen ◽  
Jennifer J. Zinck
Keyword(s):  
Density Functional Theory ◽  
Scanning Tunneling Microscopy ◽  
Ab Initio ◽  
Density Functional ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Functional Theory ◽  
Subsequent Formation ◽  
Wide Range ◽  
Symmetry Surface

AbstractWe have studied the structure of MBE-grown InAs(001)-(2×4) surfaces exposed to low Sb2 fluxes by scanning tunneling microscopy (STM) and ab initio density functional theory (DFT). Experimentally, we observe an Sb-terminated α2(2×4) phase over a wide range of temperatures (400–510 °C) for low Sb2 flux (<0.1 ML/s), whereas temperature and As2 flux must be carefully controlled to achieve the same As-terminated surface structure. At lower temperatures, we observe indications of an Sb-terminated (2×8) symmetry surface phase, and we report briefly on its proposed structure and stability, as well as its possible role in subsequent formation of the Sb-terminated (1×3) phase found at typical Sb2 fluxes used during heterostructure growth.

Scanning tunneling microscopy and ab initio studies of precursor states of Ga-induced cluster on Si(001) surface

2009 ◽  
Vol 603 (1) ◽  
pp. 183-189 ◽  
Author(s):  
Shinsuke Hara ◽  
Hidekazu Kobayashi ◽  
Kohei Ota ◽  
Yuichiro Nagura ◽  
Katsumi Irokawa ◽  
...  
Keyword(s):  
Scanning Tunneling Microscopy ◽  
Ab Initio ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Precursor States

Simulating Stm Images for the Gaas (110) Surface

1997 ◽  
Vol 492 ◽  
Author(s):  
James R. Chelikowsky ◽  
Hanchul Kim
Keyword(s):  
Scanning Tunneling Microscopy ◽  
Ab Initio ◽  
Surface Structure ◽  
Gaas Surface ◽  
Scanning Tunneling ◽  
Semiconductor Surfaces ◽  
Tunneling Microscopy ◽  
Pseudopotential Calculations ◽  
Stm Image ◽  
Stm Images

ABSTRACTScanning tunneling microscopy (STM) is one of the most successful experimental tools for probing the structure of semiconductor surfaces. However, care must be taken in interpreting the images at the atomistic limit. Often a “naive” interpretation of the STM image can yield an incorrect surface structure. We illustrate this situation via ab initio pseudopotential calculations for the STM image of the (110) GaAs surface. We will compare theoretical STM images to experimental images for the relaxed surface and for a surface with an As vacancy.

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