Pietro Bonfà^1*, Ifeanyi John Onuorah^1*, Franz Lang², Iurii Timrov³, Lorenzo Monacelli³, Chennan Wang⁴, Xiao Sun^5,6, Oleg Petracic⁵, Giovanni Pizzi⁷, Nicola Marzari^3,7, Stephen John Blundell⁸, Roberto De Renzi¹

1 Dipartimento di Scienze Matematiche, Fisiche e Informatiche, Università di Parma, Parco Area delle Scienze 7/A, I-43124 Parma, Italy

2 ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Chilton, Didcot OX11 0QX, United Kingdom

3 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

4 Laboratory for Muon Spin Spectroscopy, Paul Scherrer Institute, CH-5232 Villigen, Switzerland

5 Jülich Centre for Neutron Science JCNS-2 and Peter Grünberg Institute PGI-4, JARA-FIT, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

6 Deutsches Elektronen-Synchrotron DESY, Photon Science, 22607 Hamburg, Germany

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

8 Department of Physics, University of Oxford, Clarendon Laboratory, Oxford OX1 3PU, United Kingdom

* Corresponding authors emails: pietro.bonfa@unipr.it, ifeanyi.onuorah@unipr.it

DOI10.24435/materialscloud:8s-qh [version v1]

Publication date: May 30, 2023

How to cite this record

Pietro Bonfà, Ifeanyi John Onuorah, Franz Lang, Iurii Timrov, Lorenzo Monacelli, Chennan Wang, Xiao Sun, Oleg Petracic, Giovanni Pizzi, Nicola Marzari, Stephen John Blundell, Roberto De Renzi, Magnetostriction-driven muon localisation in an antiferromagnetic oxide, Materials Cloud Archive 2023.82 (2023), doi: 10.24435/materialscloud:8s-qh.

Description

Magnetostriction drives a rhombohedral distortion in the cubic rock salt antiferromagnet MnO at the Nèel temperature T_N=118 K. As an unexpected consequence we show that this distortion acts to localize the site of an implanted muon due to the accompanying redistribution of electron density. This lifts the degeneracy between equivalent sites, resulting in a single observed muon precession frequency. Above T_N, the muon instead becomes delocalized around a network of equivalent sites. Our first-principles simulations based on Hubbard-corrected density-functional theory and molecular dynamics are consistent with our experimental data and help to resolve a long-standing puzzle regarding muon data on MnO, as well as having wider applicability to other magnetic oxides.

Materials Cloud sections using this data

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Keywords

Muon Spin Rotation, Relaxation and Resonance DFT+U+V Experimental molecular dynamics simulation MARVEL