Automated computational workflows for muon spin spectroscopy
Creators
- 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
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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.
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References
Journal reference (Journal article in which the method is described and the data is discussed) I. J. Onuorah, M. Bonacci, M. M. Isah, M. Mazzani, R. De Renzi, G.Pizzi, P. Bonfa', Digital Discovery, 2025,4, 523-538, doi: 10.1039/D4DD00314D
Journal reference (Journal article in which the method is described and the data is discussed) I. J. Onuorah, M. Bonacci, M. M. Isah, M. Mazzani, R. De Renzi, G.Pizzi, P. Bonfa', Digital Discovery, 2025,4, 523-538
Software (The release of the code used in this work is v1.0.0) aiida-muon plugin
Software (The release of the code used in this work is v1.0.0) aiida-impuritysupercellconv plugin