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 …
Structural, mechanical, and electronic properties of armchair and zigzag germanene nanotubes
JAS Laranjeira, PA Denis, JR Sambrano - Physica E: Low-dimensional …, 2024 - Elsevier
This computational study investigated germanene nanotubes (GeNTs) using density
functional theory (DFT) simulations to comprehend their structural, mechanical, and …
functional theory (DFT) simulations to comprehend their structural, mechanical, and …
[HTML][HTML] SPARC v2. 0.0: Spin-orbit coupling, dispersion interactions, and advanced exchange–correlation functionals
SPARC is an accurate, efficient, and scalable real-space electronic structure code for
performing ab initio Kohn–Sham density functional theory calculations. Version 2.0. 0 of the …
performing ab initio Kohn–Sham density functional theory calculations. Version 2.0. 0 of the …
Torsional strain engineering of transition metal dichalcogenide nanotubes: an ab initio study
We study the effect of torsional deformations on the electronic properties of single-walled
transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five select …
transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five select …
Stability and Electronic Structure of Double-Walled Transition Metal Dichalcogenide Nanotubes
The stability and electronic properties of double-walled MX2 nanotubes (M= Mo, W; X= S,
Se, or Te) are investigated using density functional theory. It is shown that each of these …
Se, or Te) are investigated using density functional theory. It is shown that each of these …
[HTML][HTML] A density functional theory study on the photocatalytic performance of PtS2 nanotubes with high carrier mobility for photocatalytic water splitting
H Zhao, C Wang, Y Zhu, X Hui, L Zhang - Physics Letters A, 2024 - Elsevier
In this paper, the electronic and photocatalytic properties of PtS2 nanotubes have been
further investigated by means of first-principles approach. We observed that the band gap of …
further investigated by means of first-principles approach. We observed that the band gap of …
Version 2.0. 0--SPARC: Simulation Package for Ab-initio Real-space Calculations
SPARC is an accurate, efficient, and scalable real-space electronic structure code for
performing ab initio Kohn-Sham density functional theory calculations. Version 2.0. 0 of the …
performing ab initio Kohn-Sham density functional theory calculations. Version 2.0. 0 of the …
Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles
A Bhardwaj, P Suryanarayana - The European Physical Journal B, 2022 - Springer
We calculate the elastic properties of Janus transition metal dichalcogenide (TMD)
nanotubes using first principles Kohn–Sham density functional theory (DFT). Specifically, we …
nanotubes using first principles Kohn–Sham density functional theory (DFT). Specifically, we …
Ab initio study on the electromechanical response of Janus transition metal dihalide nanotubes
A Bhardwaj, P Suryanarayana - The European Physical Journal B, 2023 - Springer
We study the electronic response of Janus transition metal dihalide (TMH) nanotubes to
mechanical deformations using Kohn–Sham density functional theory. Specifically …
mechanical deformations using Kohn–Sham density functional theory. Specifically …