[HTML][HTML] Roadmap on electronic structure codes in the exascale era
Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …
insights into a range of physical and chemical properties of various molecular and solid …
Direct and converse flexoelectricity in two-dimensional materials
Building on recent developments in electronic-structure methods, we define and calculate
the flexoelectric response of two-dimensional (2D) materials fully from first principles. In …
the flexoelectric response of two-dimensional (2D) materials fully from first principles. In …
First-principles calculations to investigate electronic structure and transport properties of CrC monolayers: A new horizon for spintronic application
Using density functional theory we have predicted new chromium carbide (CrC) monolayers
with unique intrinsic ferromagnetism, high Curie temperature and high spin polarization. The …
with unique intrinsic ferromagnetism, high Curie temperature and high spin polarization. The …
Reversible flexoelectric domain engineering at the nanoscale in van der Waals ferroelectrics
The universal flexoelectric effect in solids provides a mechanical pathway for controlling
electric polarization in ultrathin ferroelectrics, eliminating potential material breakdown from …
electric polarization in ultrathin ferroelectrics, eliminating potential material breakdown from …
Exploring tensile piezoelectricity and bending flexoelectricity of diamane monolayers by machine learning
The investigation of electromechanical properties for the newly added two-dimensional
materials is challenging and enthralling. In this work, we consider studying the piezoelectric …
materials is challenging and enthralling. In this work, we consider studying the piezoelectric …
Directly measuring flexoelectric coefficients μ 11 of the van der Waals materials
M Deng, X Wang, X Xu, A Cui, K Jiang, J Zhang… - Materials …, 2023 - pubs.rsc.org
Flexoelectricity originates from the electromechanical coupling interaction between strain
gradient and polarization, broadly applied in developing electromechanical and energy …
gradient and polarization, broadly applied in developing electromechanical and energy …
Curvature-controlled band alignment transition in 1D van der Waals heterostructures
The effect of curvature on the band alignment of one-dimensional (1D) van der Waals (vdW)
transition metal dichalcogenide (TMDC) heterostructures is studied by comprehensive first …
transition metal dichalcogenide (TMDC) heterostructures is studied by comprehensive first …
Strain engineering of Zeeman and Rashba effects in transition metal dichalcogenide nanotubes and their Janus variants: an ab initio study
A Bhardwaj, P Suryanarayana - Nanotechnology, 2024 - iopscience.iop.org
We study the influence of mechanical deformations on the Zeeman and Rashba effects in
transition metal dichalcogenide nanotubes and their Janus variants from first principles. In …
transition metal dichalcogenide nanotubes and their Janus variants from first principles. In …
On the bending of rectangular atomic monolayers along different directions: an ab initio study
S Kumar, P Suryanarayana - Nanotechnology, 2022 - iopscience.iop.org
We study the bending of rectangular atomic monolayers along different directions from first
principles. Specifically, choosing the phosphorene, GeS, TiS 3, and As 2 S 3 monolayers as …
principles. Specifically, choosing the phosphorene, GeS, TiS 3, and As 2 S 3 monolayers as …
Strain engineering of Janus transition metal dichalcogenide nanotubes: an ab initio study
A Bhardwaj, P Suryanarayana - The European Physical Journal B, 2022 - Springer
We study the electromechanical response of Janus transition metal dichalcogenide (TMD)
nanotubes from first principles. In particular, considering both armchair and zigzag variants …
nanotubes from first principles. In particular, considering both armchair and zigzag variants …