# Principal Component Analysis of Diffuse Magnetic Neutron Scattering: a Theoretical Study

Twyman, Robert, Gibson, Stuart J., Molony, James, Quintanilla, Jorge (2021) Principal Component Analysis of Diffuse Magnetic Neutron Scattering: a Theoretical Study. Journal of Physics: Condensed Matter, 33 (32). Article Number 324002. ISSN 0953-8984. (doi:10.1088/1361-648X/ac056f) (KAR id:88593)

## Abstract

We present a theoretical study of the potential of Principal Component Analysis to analyse magnetic diffuse neutron scattering data on quantum materials. To address this question, we simulate the scattering function $S\left(\mathbf{q}\right)$ for a model describing a cluster magnet with anisotropic spin-spin interactions under different conditions of applied field and temperature. We find high dimensionality reduction and that the algorithm can be trained with surprisingly small numbers of simulated observations. Subsequently, observations can be projected onto the reduced-dimensionality space defined by the learnt principal components. Constant-field temperature scans correspond to trajectories in this space which show characteristic bifurcations at the critical fields corresponding to ground-state phase boundaries. Such plots allow the ground-state phase diagram to be accurately determined from finite-temperature measurements.

Item Type: Article 10.1088/1361-648X/ac056f Physics of Quantum Materials, Neutron Scattering, Machine Learning, Principal Component Analysis, PCA, Magnetism, Quantum Physics, Molecular Magnets, Nanomagnets Q Science > QC Physics > QC173.45 Condensed MatterQ Science > QC Physics > QC176 Solid state physicsQ ScienceQ Science > QC Physics Divisions > Division of Natural Sciences > School of Physical Sciences Jorge Quintanilla Tizon 08 Jun 2021 16:35 UTC 12 Jul 2021 16:53 UTC https://kar.kent.ac.uk/id/eprint/88593 (The current URI for this page, for reference purposes) https://orcid.org/0000-0002-7981-241X https://orcid.org/0000-0002-8572-730X