Atomic-scale structure of antiferromagnetic domain walls in NiO
Phys. Rev. B 114, 094419 – Published 17 August, 2026
DOI: https://doi.org/10.1103/77lg-1d1s
Abstract
Atomistic spin simulations have been used to provide insights into the internal structures of twin (T) and spin (S) domain walls (DWs) in antiferromagnetic NiO. While S DWs imply simple continuous spin rotations, T DWs are composed of a combination of rotations and canting. The hybrid nature of these walls stems from geometrical constraints inducing strong frustrations of atomic neighbors' exchange interactions at the twin boundaries, with large spin noncollinearities. The effective DW widths for rotations conventionally depend on the ratio of exchange over anisotropy, but canting regions are mainly set by the ratio of the exchange energies for first and second neighbors. Our calculations provide a strong basis to reinterpret some published experimental observations.
