Orbital Magnetization in Solids: Boundary contributions as a non-Hermitian effect

TL;DR

This paper redefines orbital magnetization in solids by incorporating boundary effects as a non-Hermitian phenomenon, leading to a more rigorous and boundary-aware theoretical framework that captures boundary contributions and anomalies.

Contribution

It introduces an extended velocity operator accounting for boundary anomalies, providing a rigorous formalism for orbital magnetization that includes boundary contributions and non-Hermitian effects.

Findings

Boundary contributions are explicitly incorporated into orbital magnetization.

The extended velocity operator captures boundary and anomaly effects.

Boundary effects can cause giant local contributions in momentum space.

Abstract

The theory of orbital magnetization is reconsidered by defining additional quantities that incorporate a non-Hermitian effect due to anomalous operators that break the domain of definition of the Hermitian Hamiltonian. As a result, boundary contributions to the observable are rigorously and analytically taken into account. In this framework, we extend the standard velocity operator definition in order to incorporate an anomaly of the position operator that is inherent in band theory, which results in an explicit boundary velocity contribution. Using the extended velocity, we define the electrons' intrinsic orbital circulation and we argue that this is the main quantity that captures the orbital magnetization phenomenon. As evidence of this assertion, we demonstrate the explicit relation between the nth band electrons' collective intrinsic circulation and the approximated, evaluated with respect to Wannier states, local and itinerant circulation contributions that are frequently used in the modern theory of orbital magnetization. A quantum mechanical formalism for the orbital magnetization of extended and periodic topological solids (insulators or metals) is redeveloped without any Wannier localization approximation or heuristic extension [Caresoli, Thonhauser, Vanderbilt and Resta, Phys. Rev. B 74, 024408 (2006)]. It is rigorously shown that, as a result of the non-Hermitian effect, an emerging covariant derivative enters the one-band (adiabatically deformed) approximation k-space expression for the orbital magnetization. In the corresponding many-band (unrestricted) k-space formula, the non-Hermitian effect contributes an additional boundary quantity which is expected to give locally (in momentum space) giant contributions whenever band crossings occur along with Hall voltage due to imbalance of electron accumulation at the opposite boundaries of the material.