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Electronic Dynamics in Graphene and MoS 2 Systems
Author(s) -
Márk Géza I.,
Fejér Gyöngyi R.,
Vancsó Péter,
Lambin Philippe,
Biró László P.
Publication year - 2017
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201700179
Subject(s) - wave packet , graphene , fourier transform , kinetic energy , fast fourier transform , anisotropy , wave function , scattering , physics , operator (biology) , quantum mechanics , chemistry , mathematics , algorithm , biochemistry , repressor , transcription factor , gene
We performed wave packet dynamical calculations for graphene‐ and MoS 2 monolayers by a new formulation of the split‐operator FFT method utilizing ab initio band structure results into the kinetic energy operator. While the time dependent dynamics is available through the solution of the time dependent Schrödinger equation in wave packet dynamics, the energy dependent dynamics is calculated by the application of the time–energy Fourier transform to the wave function. Time dependent probability results show an anisotropic spreading of the probability density current. The magnitude and angular dependence of the anisotropy is dependent (i) on the process creating the initial wave packet (e.g., injection from an STM tip or scattering on an impurity) and (ii) on the details of the band structure.