Electric and magnetic multipoles and bond orders in excitonic insulators

TL;DR

This paper investigates the charge and spin density distributions in excitonic insulators, revealing their multipole order nature, differences from density-wave states, and implications for real materials.

Contribution

It provides a comprehensive analysis of multipole moments in excitonic insulators, connecting orbital composition and atomic location to their electronic orderings.

Findings

Excitonic insulators exhibit multipole order with anisotropic charge/spin distributions.

Modulation of total charge or magnetization occurs only when conduction and valence bands share the same orbital.

Bond order formation is identified in cases where orbitals are located on different atoms.

Abstract

We study the charge and spin density distributions of excitonic insulator (EI) states in the tight-binding approximation. We first discuss the charge and spin densities of the EI states when the valence and conduction bands are composed of orthogonal orbitals in a single atom. We show that the anisotropic charge or spin density distribution occurs in a unit cell (or atom) and a higher rank electric or magnetic multipole moment becomes finite, indicating that the EI state corresponds to the multipole order. A full description of the multipole moments for the $s$, $p$, and $d$ orbitals is then given in general. We find that, in contrast to the conventional density-wave states, the modulation of the total charge or net magnetization does not appear in this case. However, when the conduction and valence bands include the component of the same orbital, the modulation of the total charge or net magnetization appears, as in the conventional density-wave state. We also discuss the electron density distribution in the EI state when the valence and conduction bands are composed of orbitals located in different atoms. We show that the excitonic ordering in this case corresponds to the bond order formation. Based on the results thus obtained we discuss the EI states of real materials recently reported.