Bottom-up design of spin-split and reshaped electronic band structures in spin-orbit-coupling free antiferromagnets: Procedure on the basis of augmented multipoles

TL;DR

This paper introduces a systematic bottom-up method to design spin-split and deformed electronic band structures in spin-orbit-coupling free antiferromagnets using multipole descriptions, enabling targeted material discovery.

Contribution

It develops a microscopic design procedure based on multipole degrees of freedom to engineer desired band structures in spin-orbit-free antiferromagnets, advancing material design strategies.

Findings

Established conditions for symmetric and antisymmetric spin splitting.

Demonstrated band deformations in three lattice models.

Listed candidate materials with intrinsic band deformations.

Abstract

We propose an efficient microscopic design procedure of electronic band structures having intrinsic spin and momentum dependences in spin-orbit-coupling free antiferromagnets. Our bottom-up design approach to creating desired spin-split and reshaped band structures could result in further findings of practical spin-orbit-coupling free materials exhibiting a giant spin-dependent and/or nonreciprocal transport, magneto-electric and elastic responses as a consequence of such band structures. We establish a systematic guideline to construct symmetric/antisymmetric spin-split and antisymmetrically deformed spin-independent band structures in spin-orbit-coupling free systems by using two polar multipole degrees of freedom, electric and magnetic toroidal multipoles. The two polar multipoles describe arbitrary degrees of freedom in the hopping Hamiltonian, whose onsite and offsite degrees of freedom in a cluster are described as the cluster and bond multipoles, respectively, and another degree of freedom connecting between clusters is expressed as momentum multipoles. By using these multipole descriptions, we elucidate simple microscopic conditions to realize intrinsic band deformations in magnetically ordered states: The symmetric spin splitting is realized in collinear magnets when cluster and bond multipoles contain the same symmetry of multipoles. The antisymmetric spin splitting occurs in noncollinear antiferromagnets when a bond-type magnetic toroidal multipole is present. Furthermore, the antisymmetric band deformation with spin degeneracy is realized in noncoplanar antiferromagnets. We exemplify three lattice systems in order to demonstrate the band deformations under the magnetic ordering. On the basis of the proposed procedure, we list up various candidate materials showing intrinsic band deformations in accordance with MAGNDATA, magnetic structures database.