1. Principal Component Analysis of Diffuse Magnetic Neutron Scattering: a Theoretical Study
- Author
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Jorge Quintanilla, Stuart J. Gibson, Robert Twyman, and James Molony
- Subjects
Field (physics) ,Phase (waves) ,FOS: Physical sciences ,02 engineering and technology ,Neutron scattering ,Space (mathematics) ,01 natural sciences ,Condensed Matter - Strongly Correlated Electrons ,0103 physical sciences ,Cluster (physics) ,General Materials Science ,010306 general physics ,Anisotropy ,Condensed Matter - Statistical Mechanics ,QC ,Phase diagram ,Physics ,Statistical Mechanics (cond-mat.stat-mech) ,Strongly Correlated Electrons (cond-mat.str-el) ,Disordered Systems and Neural Networks (cond-mat.dis-nn) ,Computational Physics (physics.comp-ph) ,Condensed Matter - Disordered Systems and Neural Networks ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,Computational physics ,Principal component analysis ,11000/12 ,11000/11 ,0210 nano-technology ,Physics - Computational Physics - 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 corresponds 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., 12 pages, 9 figures; author's accepted version with improved discussions and additional appendices
- Published
- 2021