Microscopic origin of local electric polarization in NiPS${}_3$

Abstract

Recently, Zhang-Rice triplet to singlet excitations have been measured experimentally and verified numerically in a van der Waals antiferromagnet NiPS\textsubscript{3}, 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.

References in corpus (4)

• Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models
• Spin current and magneto-electric effect in non-collinear magnets
• Strong electronic correlations from Hund's coupling
• Pressure-Induced Insulator-to-Metal Transition in van der Waals compound CoPS${}_3$

Cited by in corpus (4)

• Magnetoelectric effect in van der Waals magnets
• Spin model for the Honeycomb $\mathrm{NiP}{\mathrm{S}}_3$
• Quantum Fluctuations in the van der Walls material $\mathrm{NiP}{\mathrm{S}}_3$
• Change in Magnetic Order in NiPS3 Single Crystals Induced by a Molecular Intercalation