Principal Component Analysis of Diffuse Magnetic Scattering: a Theoretical Study

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.