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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)

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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
DOI/Identification number: 10.1088/1361-648X/ac056f
Uncontrolled keywords: Physics of Quantum Materials, Neutron Scattering, Machine Learning, Principal Component Analysis, PCA, Magnetism, Quantum Physics, Molecular Magnets, Nanomagnets
Subjects: Q Science > QC Physics > QC173.45 Condensed Matter
Q Science > QC Physics > QC176 Solid state physics
Q Science
Q Science > QC Physics
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Funders: Engineering and Physical Sciences Research Council (
Depositing User: Jorge Quintanilla Tizon
Date Deposited: 08 Jun 2021 16:35 UTC
Last Modified: 12 Jul 2022 10:41 UTC
Resource URI: (The current URI for this page, for reference purposes)
Gibson, Stuart J.:
Quintanilla, Jorge:
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