Publication date: Aug 30, 2024
Muon spin rotation and relaxation spectroscopy is a powerful tool for studying magnetic materials, offering a local probe that complements scattering techniques and provides advantages in cases of strong incoherent scattering or neutron absorption. By integrating computational methods (DFT+μ), the microscopic interactions driving the observed signals can be precisely quantified, enhancing the technique’s predictive power. We present a set of efficient algorithms and workflows - implemented in the AiiDA framework - that automate the DFT+μ procedure, where the muon is treated as a hydrogen impurity within the density functional theory framework. Our approach automates the identification of muon stopping sites, dipolar interactions, and hyperfine interactions. In this record we share the result of our calculations on well-known compounds, to demonstrate the accuracy and ease of use of our protocol.
No Explore or Discover sections associated with this archive record.
File name | Size | Description |
---|---|---|
automated_muons.aiida
MD5md5:7f737ffc3648900976ea79ea22b094a4
|
2.9 GiB | AiiDA database, ready to be imported, with the provenance of the calculations run in the project |
raw_inputs_outputs_scripts.tar.gz
MD5md5:2f846eebdd640ad9174ac5ace8d21960
|
1.3 GiB | raw data of the simulations |
README.txt
MD5md5:998fa8468f5f0cfe99d1cc4be7f78ff6
|
4.2 KiB | Information on this entry, on how to read the raw data and plot the results |
README_AiiDA.txt
MD5md5:088e9b735cbca021e863e9c7ac635458
|
2.7 KiB | Informations on how to extract and inspect the automated_muons.aiida file |
2024.132 (version v1) [This version] | Aug 30, 2024 | DOI10.24435/materialscloud:yy-ds |