Title Ab initio based atomic scattering amplitudes and {002} electron structure factors of $In_{x}Ga_{1-x}As/GaAs$ quantum wells Ab initio based atomic scattering amplitudes and {002} electron structure factors of $In_{x}Ga_{1-x}As/GaAs$ quantum wells Author Titantah, J.T. Lamoen, D. Schowalter, M. Rosenauer, A. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2010 Bristol , 2010 Subject Physics Source (journal) Journal of physics : conference series. - Bristol Volume/pages 209(2010) :1 , p. 012040,1-012040,6 ISSN 1742-6588 1742-6596 ISI 000283739100040 Carrier E-only publicatie Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract 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. Full text (open access) https://repository.uantwerpen.be/docman/irua/a33b3b/bfc56ef2.pdf E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000283739100040&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000283739100040&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle