Identifying materials with charge-spin physics using charge-spin susceptibility computed from first principles

TL;DR

This paper introduces charge-spin susceptibility as a new, easily computable metric to identify materials with complex charge-spin interactions, aiding the discovery of unconventional magnetic and superconducting states.

Contribution

It proposes a novel charge-spin susceptibility measure that can be calculated with standard electronic structure methods, facilitating material screening for charge-spin physics.

Findings

Large charge-spin susceptibility correlates with unconventional ground states

The measure is applicable using both DFT and many-body techniques

Benchmark on 28 materials demonstrates its predictive power

Abstract

The authors present a quantity termed charge-spin susceptibility, which measures the charge response to spin degrees of freedom in strongly correlated materials. This quantity is simple to evaluate using both standard density functional theory and many-body electronic structure techniques, enabling comparison between different levels of theory. A benchmark on 28 layered magnetic materials shows that large values of charge-spin susceptibility correlate with unconventional ground states such as disordered magnets and unconventional superconductivity.