Antiferromagnetism-induced spin splitting in monolayers of layered and non-layered crystals: Symmetry-based analysis and Density Functional Theory calculation

In the present work we report a theoretical study of magnetically-induced Pekar-Rashba spin splitting in antiferromagnetic monolayers of both layered and nonlayered crystals. We outline a detailed two-step procedure for determining magnetic layer group of a given monolayer, and classify all the magnetic layer groups into seven spin splitting prototypes. The latter classification allows one to determine on the basis of symmetry arguments whether spin splitting is prohibited or allowed in a given monolayer. In the latter case, the magnitude of spin splitting must be determined from Density Functional Theory calculations. The above procedure is implemented using both layered (MnPS3) and nonlayered (MnO2) crystals as illustrative examples.

Automated summary

In this work, a theoretical study of magnetically-induced Pekar-Rashba spin splitting in antiferromagnetic monolayers of both layered and nonlayered crystals is presented. A detailed two-step procedure for determining the magnetic layer group of a given monolayer is outlined, and all magnetic layer groups are classified into seven spin splitting prototypes. Based on symmetry arguments, it is possible to determine whether spin splitting is allowed in a given monolayer, with the magnitude of the spin splitting determined through Density Functional Theory calculations if allowed. Illustrative examples using both layered (MnPS3) and nonlayered (MnO2) crystals are provided.