A valence force-field was optimized in order to reproduce the phonon dispersion curves of crystalline GaAs and first-principles derived interaction energies of Ga adatoms on the GaAs (001) surface. Calculations of the diffusion constant for isolated Ga atoms on the GaAs surface were performed using molecular dynamics classical trajectory simulations.

Diffusion Constant of Ga Adatom on GaAs (001) Surface: Molecular Dynamics Calculations. Palma, A., Semprini, E., Talamo, A., Tomassini, N.: Journal of Crystal Growth, 1995, 150[1-4], 180-4. See also: Materials Science and Engineering B, 1996, 37[1-3], 135-8

 

Table 27

Diffusion barriers to Ga and As adatoms on Ga(001)

 

Surface

Adatom

Direction

E (eV)

β2(2×4)

As

(110)

1.6

β2(2×4)

As

(¯110)

1.5

β2(2×4)

Ga

(110)

2.1

β2(2×4)

Ga

(¯110)

1.7

β(2×4)

As

(110)

1.6

β(2×4)

As

(¯110)

1.5

β(2×4)

Ga

(110)

2.0

β(2×4)

Ga

(¯110)

1.9

c(4×4)

As

(110)

1.55

c(4×4)

As

(¯110)

1.7

c(4×4)

Ga

(110)

0.8

c(4×4)

Ga

(¯110)

1.55