totenj
Calculate DMI coefficients to arbitrary neighbor from DFT total energy.
Science Score: 67.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 1 DOI reference(s) in README -
✓Academic publication links
Links to: acs.org -
○Academic email domains
-
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (8.1%) to scientific vocabulary
Repository
Calculate DMI coefficients to arbitrary neighbor from DFT total energy.
Basic Info
- Host: GitHub
- Owner: liborsold
- License: bsd-3-clause
- Language: Python
- Default Branch: master
- Size: 163 KB
Statistics
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 1
- Releases: 0
Metadata Files
README.md
Heisenberg exchange and DMI from DFT-calculated supercell total energies
Tools for preparing magnetic supercells and extracting (anisotropic) exchange interaction and DMI from their total energies (calculated for instance by DFT).
pip install totEnJ
If you find this package useful, please cite L. Vojáček, J. M. Dueñas et al., Nano Letters (2024).
Usage
See the Jupyter notebooks in the ./examples folder.
Heisenberg exchange
Calculate Heisenberg exchange (in-plane and out-of-plane, uniaxial anisotropy) from total energy of magnetic supercells.
DMI
Calculate Dzyaloshinskii-Moriya interaction coefficients to arbitrary neighbor from DFT total energy for a linear chain (for now) - many systems will be equivalent however.
- nice-to-have functions:
- automatically decide what spin spirals to use for a given problem and construct the supercells (and MAGMOM tag)
- choose along which unit cell vector
Owner
- Login: liborsold
- Kind: user
- Repositories: 1
- Profile: https://github.com/liborsold
Citation (CITATION.cff)
cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: Vojáček
given-names: Libor
orcid: https://orcid.org/0000-0002-9867-0592
title: "totEnJ"
version: 0.1.0
url: "https://github.com/liborsold/totEnJ"
# identifiers:
# - type: doi
# value: 10.5281/zenodo.1234
date-released: 2024-16-09
GitHub Events
Total
- Push event: 3
- Public event: 1
Last Year
- Push event: 3
- Public event: 1