Ifeanyi J. Onuorah^1*, Miki Bonacci^2*, Muhammad M. Isah³, Marcello Mazzani¹, Roberto De Renzi^1*, Giovanni Pizzi^2*, Pietro Bonfà^1*

1 Department of Physics and Earth Sciences, University of Parma, 43124 Parma, Italy

2 Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland

3 Dipartimento di Fisica e Astronomia "A. Righi", Universita' di Bologna, I-40127 Bologna, Italy

* Corresponding authors emails: ifeanyijohn.onuorah@unipr.it, miki.bonacci@psi.ch, roberto.derenzi@unipr.it, giovanni.pizzi@psi.ch, pietro.bonfa@unipr.it

DOI10.24435/materialscloud:yy-ds [version v1]

Publication date: Aug 30, 2024

How to cite this record

Ifeanyi J. Onuorah, Miki Bonacci, Muhammad M. Isah, Marcello Mazzani, Roberto De Renzi, Giovanni Pizzi, Pietro Bonfà, Automated computational workflows for muon spin spectroscopy, Materials Cloud Archive 2024.132 (2024), https://doi.org/10.24435/materialscloud:yy-ds

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
automated_muons.aiida MD5md5:7f737ffc3648900976ea79ea22b094a4 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	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

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

muon spin spectroscopy DFT+mu AiiDA Automated workflows aiida-muon aiida-impuritysupercellconv first principles density-functional theory