Microscopic origin of local electric polarization in NiPS3

Abstract

Recently, Zhang–Rice triplet to singlet excitations have been measured experimentally and verified numerically in a van der Waals antiferromagnet NiPS3, which reveals a collective local change of an electronic structure. In particular, such numerical simulations predicted that these electronic excitations occur simultaneously with local electric polarizations. In this study, we uncover the microscopic origin of this local electric polarization in the Zhang–Rice triplet to singlet excitation. Our lattice-model calculation predicts that the electric polarization can be controlled by applied magnetic fields, where the atomic spin–orbit coupling plays an important role. We speculate emergence of real space Berry curvature to describe the electric polarization in this strongly correlated system.