Ab initio based atomic scattering amplitudes and {002} electron structure factors of <tex>$In_{x}Ga_{1-x}As/GaAs$</tex> quantum wells
Ab initio based atomic scattering amplitudes and {002} electron structure factors of <tex>$In_{x}Ga_{1-x}As/GaAs$</tex> quantum wells
Faculty of Sciences. Physics

article

2010
Bristol
, 2010

Physics

Journal of physics : conference series. - Bristol

209(2010)
:1
, p. 012040,1-012040,6

1742-6588

1742-6596

000283739100040

E-only publicatie

English (eng)

University of Antwerp

The atomic scattering amplitudes of the various atoms of the systems Ga1−xInxAs, GaAs1−xNx and InAs1−xNx are calculated using the density functional theory (DFT) approach. The scattering amplitudes of N, Ga, As and In in the model systems are compared with the frequently used Doyle and Turner values. Deviation from the latter values is found for small scattering vectors (s<0.3Å−1) and for these scattering vectors dependence on the orientation of the scattering vector and the chemical environment is reported. We suggest a parametrization of these modified scattering amplitudes (MASAs) for small scattering vectors (s<1.0Å−1). The MASAs are exploited within zero pressure classical Metropolis Monte Carlo (MC), finite temperature calculations to investigate the effect of quantum well size on the electron {002} structure factor (SF) of Ga1−xInxAs quantum wells.

https://repository.uantwerpen.be/docman/irua/a33b3b/bfc56ef2.pdf

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