Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements
In this work, we report an ab initio investigation based on density functional theory of the
structural, energetic, and electronic properties of 2D layered chalcogenides compounds …
structural, energetic, and electronic properties of 2D layered chalcogenides compounds …
Multiband theory for hexagonal germanium
The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows
for an optically active material within the group-IV semiconductor family with various …
for an optically active material within the group-IV semiconductor family with various …
Optical absorption exhibits pseudo-direct band gap of wurtzite gallium phosphide
Definitive evidence for the direct band gap predicted for Wurtzite Gallium Phosphide (WZ
GaP) nanowires has remained elusive due to the lack of strong band-to-band luminescence …
GaP) nanowires has remained elusive due to the lack of strong band-to-band luminescence …
A comprehensive study of g-factors, elastic, structural and electronic properties of III-V semiconductors using hybrid-density functional theory
Despite the large number of theoretical III-V semiconductor studies reported every year, our
atomistic understanding is still limited. The limitations of the theoretical approaches to yield …
atomistic understanding is still limited. The limitations of the theoretical approaches to yield …
Improved effective equation for the Rashba spin-orbit coupling in semiconductor nanowires
Semiconductor Rashba nanowires are quasi-one-dimensional systems that have large spin-
orbit (SO) coupling arising from a broken inversion symmetry due to an external electric field …
orbit (SO) coupling arising from a broken inversion symmetry due to an external electric field …
High-harmonic generation in GaAs beyond the perturbative regime
The field-intensity dependence of high-harmonic generation in bulk gallium arsenide is
studied. We experimentally find the oscillatory behavior at high fields where a perturbative …
studied. We experimentally find the oscillatory behavior at high fields where a perturbative …
Invariant expansion of the 30-band model and its parameters for III-V compounds
K Gawarecki, P Scharoch, M Wiśniewski, J Ziembicki… - Physical Review B, 2022 - APS
In this paper, we derive a ready-to-use symmetry-invariant expansion of the full-zone 30-
band k· p Hamiltonian for the T d point group. To find respective parameters, the band …
band k· p Hamiltonian for the T d point group. To find respective parameters, the band …
Spin-charge conversion in InSe bilayers
We find that the bilayer InSe possesses an intrinsic Rashba spin-orbit coupling and hence a
spin-charge conversion effect due to the breaking of mirror symmetry. The interplay between …
spin-charge conversion effect due to the breaking of mirror symmetry. The interplay between …
Multiband theory for hexagonal germanium
The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows
for an optically active material within the group-IV semiconductor family with various …
for an optically active material within the group-IV semiconductor family with various …
DFT2kp: Effective kp models from ab-initio data
JV V Cassiano, A de Lelis Araújo… - SciPost Physics …, 2024 - scipost.org
The $ k\cdot p $ method, combined with group theory, is an efficient approach to obtain the
low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian …
low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian …