Structure map of AB2 type 2D materials by high-throughput DFT calculations
masahiro.fukuda / Structure map of AB2 type 2D materials by high-throughput DFT calculations
Overview
Using high-throughput calculations based on the density functional theory, we construct a structure map for AB2 type monolayers of 3844 compounds which are all the combinations of 62 elements selected from the periodic table. This database provides data for producing the structure map, the obtained physical properties, input files and so on.
- URL
- https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/structure-map-of-ab2-type-2d-materials-by-high-throughput-dft-calculations
- DOI
- 10.1039/D0MA00999G
- Citations
- 42 (OpenAlex, as of 2026-10-05)
- Authors
- Masahiro Fukuda, Jingning Zhang, Yung-Ting Lee, Taisuke Ozaki
- License
- CC BY 4.0
- Keywords
- monolayersstructure mapsplanar structurestransition metal dichalcogenides (keywords of the paper, from OpenAlex)
- Category
- Electronic structure (solid state physics)
- References
- Masahiro Fukuda, Jingning Zhang, Yung-Ting Lee and Taisuke Ozaki, Mater. Adv. (2021)
- 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 et al., "A structure map for AB 2 type 2D materials using high-throughput DFT calculations", Materials Advances 2(13), 4392–4413 (2021). https://doi.org/10.1039/D0MA00999G
Show BibTeX
@article{Fukuda_2021, title={A structure map for AB
<sub>2</sub>
type 2D materials using high-throughput DFT calculations}, volume={2}, ISSN={2633-5409}, url={http://dx.doi.org/10.1039/d0ma00999g}, DOI={10.1039/d0ma00999g}, number={13}, journal={Materials Advances}, publisher={Royal Society of Chemistry (RSC)}, author={Fukuda, Masahiro and Zhang, Jingning and Lee, Yung-Ting and Ozaki, Taisuke}, year={2021}, pages={4392–4413} }Bibliographic details and the open-access link are from OpenAlex; the BibTeX is from doi.org (as registered by the publisher).
README
Structure map of AB2 type 2D materials by high-throughput DFT calculations
About
Using high-throughput calculations based on the density functional theory,
we construct a structure map for AB2 type monolayers of 3844 compounds
which are all the combinations of 62 elements selected from the periodic table.
This database provides data for producing the structure map,
the obtained physical properties, input files and so on.
The structure map is provided as an interactive website linked
with a customized version of OpenMX Viewer,
which enables us to easily visualize the obtained structures here.
License, Copyright of the database
- CC BY 4.0
We hope that you cite the reference when you publish the results using our data:
Masahiro Fukuda, Jingning Zhang, Yung-Ting Lee, and Taisuke Ozaki,
Mater. Adv., 2021, 2, 4392-4413
https://pubs.rsc.org/en/content/articlelanding/2021/ma/d0ma00999g
DOI: https://doi.org/10.1039/D0MA00999G
Usage
Install Database
Using git
git clone https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/structure-map-of-ab2-type-2d-materials-by-high-throughput-dft-calculations.gitOn browser
Click the download button of this project.
Data structure
- data
- dat_ini (OpenMX input files for geometrical optimization)
- code (program codes for generating OpenMX input in C language)
- gen_struc_1T.c
- gen_struc_2H.c
- gen_struc_planar.c
- 1T
- cif_1T
- 2H
- cif_2H
- planar
- cif_planar
- code (program codes for generating OpenMX input in C language)
- cif_final (cif format files after geometrical optimization)
- 1T
- 2H
- planar
- ciflist_primitive (cif format files of primitive cells of structures in cif_final)
- datband (OpenMX input files for DOS and band structure calculations)
- all_banddos.tar.gz (figures of bands and DOS)
- pic (high resolution pictures of structure maps)
- table_for_structure_map.csv (information of converged structures for drawing the structure map)
- dat_ini (OpenMX input files for geometrical optimization)
- data
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/structure-map-of-ab2-type-2d-materials-by-high-throughput-dft-calculations README