Electronic band structure change with structural transition of buckled Au2X monolayers induced by strain
masahiro.fukuda / buckled-Au2X
Overview
This study investigates the structural transitions of η ↔ θ and the changes in electronic band structures of Au2X (X=S, Se, Te, Si, Ge) and Au4SSe induced by strain. This database provides the input files and the results of the DFT calculations by OpenMX.
- URL
- https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/buckled-Au2X
- DOI
- 10.1039/D3CP03135G
- Citations
- 2 (OpenAlex, as of 2026-10-05)
- Authors
- Masahiro Fukuda, Taisuke Ozaki
- License
- CC BY 4.0
- Keywords
- electronic band structurebiaxial straincompressive strainphase transitionsband gap (keywords of the paper, from OpenAlex)
- Category
- Electronic structure (solid state physics)
- References
- Phys. Chem. Chem. Phys., 2024,26, 3367-3374
- Related software
- OpenMX (Links to: PASUMS software catalog)
- Contact
- masahiro.fukuda__at__issp.u-tokyo.ac.jp (Please replace __at__ with @.)
Paper and citation
If you use this data, please cite the following paper.
Masahiro Fukuda and Taisuke Ozaki, "Electronic band structure change with structural transition of buckled Au 2 X monolayers induced by strain", Physical Chemistry Chemical Physics 26(4), 3367–3374 (2024). https://doi.org/10.1039/D3CP03135G
Show BibTeX
@article{Fukuda_2024, title={Electronic band structure change with structural transition of buckled Au
<sub>2</sub>
X monolayers induced by strain}, volume={26}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/d3cp03135g}, DOI={10.1039/d3cp03135g}, number={4}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Fukuda, Masahiro and Ozaki, Taisuke}, year={2024}, pages={3367–3374} }Bibliographic details and the open-access link are from OpenAlex; the BibTeX is from doi.org (as registered by the publisher).
README
Electronic band structure change with structural transition of buckled Au$_2$X monolayers induced by strain
About
This study investigates the structural transitions of $\eta \leftrightarrow \theta$ and the changes in electronic band structures of Au$_2$X (X=S, Se, Te, Si, Ge) and Au$_4$SSe induced by strain.
This database provides the input files and the results of the DFT calculations by OpenMX.
License, Copyright of the database
- CC BY 4.0
We hope that you cite the reference when you publish the results using our data:
Phys. Chem. Chem. Phys., 2024, ${\bf 26}$, 3367-3374
arXiv:2305.08111 [cond-mat.mtrl-sci]
Usage
Install Database
Using git
git clone https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/buckled-Au2X.gitOn browser Click the download button of this project.
Data info
- This database includes input files and results of $\eta$- and $\theta$-Au$_2$X (X=S,Se,Te,Si,Ge) and Au$_4$SSe by DFT.
- cddf : optical conductivity, dielectric function.
- e_band : electronic band structure.
- e_band_analysis : decomposition of electronic band.
- energy_curve : energy curve for lattice length.
- opt : geometrical optimization.
- ph_band: phonon band dispersion.
- ph_band_CCL: phonon band dispersion using partition method.
- reoptRF: re-optimization for phonon band calculation.
- reoptRFC5: cell re-optimization for phonon band calculation.
- shift_Satom : shift S atom far from Au layer for electronic band analysis.
- neb: Nudged Elastic Band calculation from $\theta$-phase to $\eta$-phase.
- This database includes input files and results of $\eta$- and $\theta$-Au$_2$X (X=S,Se,Te,Si,Ge) and Au$_4$SSe by DFT.
Contact
Masahiro FUKUDA (ISSP, Univ. of Tokyo)
masahiro.fukuda__at__issp.u-tokyo.ac.jp
Please replace __at__ by @.
Source: https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/buckled-Au2X README