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Résumé
Materials consisting of single or a few atomic layers have extraordinary physical properties, which are influenced by the structural defects. We present two calculation methods based on wave packet (WP) dynamics, where we compute the scattering of quasiparticle WPs on localized defects. The methods are tested on a graphene sheet: (1) We describe the perfect crystal lattice and the electronic structure by a local atomic pseudopotential, then calculate the Bloch eigenstates and build a localized WP from these states. The defect is represented by a local potential, then we compute the scattering by the time development of the WP. (2)We describe the perfect crystal entirely by the kinetic energy operator, then we calculate the scattering on the local defect described by the potential energy
operator. The kinetic energy operator is derived from the dispersion relation, which can be obtained from any electronic structure calculation. We also verify the method by calculating Fourier transform images and comparing them with experimental FFTLDOS images from STM measurements. These calculation methods make it possible to study the quasiparticle interferences, inter and intravalley scattering, anisotropic scattering, etc., caused by defect sites for any 2D material.
operator. The kinetic energy operator is derived from the dispersion relation, which can be obtained from any electronic structure calculation. We also verify the method by calculating Fourier transform images and comparing them with experimental FFTLDOS images from STM measurements. These calculation methods make it possible to study the quasiparticle interferences, inter and intravalley scattering, anisotropic scattering, etc., caused by defect sites for any 2D material.
langue originale  Anglais 

Pages (de  à)  4730 
Nombre de pages  10 
journal  Applied Sciences 
Volume  11 
Les DOIs  
Etat de la publication  Publié  21 mai 2021 
Empreinte digitale
Examiner les sujets de recherche de « Wave packet dynamical simulation of quasiparticle interferences in 2D materials ». Ensemble, ils forment une empreinte digitale unique.Projets
 1 Actif

CÉCI – Consortium des Équipements de Calcul Intensif
CHAMPAGNE, B., Lazzaroni, R., Geuzaine , C., Chatelain, P. & Knaepen, B.
1/01/18 → 31/12/22
Projet: Recherche
Équipement

Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique