9 citations · 14 across the 3 of their papers we have counts for
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cond-mat.mtrl-sci2026
DFTB coupled with NEGF study of the structural, electronic and transport properties of goldene 2D material
Taoufik Sakhraoui, František Karlický
We report the structural, electronic, and transport properties of the goldene 2D material using the density functional tight-binding (DFTB) method. Electronic transport calculation…
cond-mat.mtrl-sci2025★ 5 cited
Unveiling the magnetic behavior of CN 2D material by defect creation, defect passivation, and transition metal adsorption
Taoufik Sakhraoui, František Karlický
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated th…
cond-mat.mtrl-sci2024★ 9 cited
Prediction of induced magnetism in 2D TiC based MXene by manipulating the mixed surface functionalization and metal substitution computed by xTB model Hamiltonian of the DFTB method
Taoufik Sakhraoui, František Karlický
We employed the recently developed density functional tight binding (DFTB) method's Hamiltonian, GFN1-xTB, for modeling the mixed termination in TiC MXene, namely three ty…