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arXiv · 2609.10953

Emergence of spin-orbit coupling among spin, atomic orbital, and Bloch dynamics in Janus double-transition-metal MXenes

Abstract

We found a spin-orbit coupling to cause a simultaneous correlation among three degrees of freedom, the electronic spin, orbital, and Bloch dynamics in an investigation into the electronic structure of Janus double-transition-metal MXenes, Mo$_2$HfC$_2$OS and W$_2$HfC$_2$OS. In this paper, it is also revealed that the spin-orbit coupling causes a staggered spin configuration with a trigonal pattern around the $Γ$ point near the insulating gap. We developed a reduced Hamiltonian describing the electronic states and show that the spin-orbit coupling cannot be equated with conventional forms for a single electron in solids, LS, Rashba, and Dresselhaus couplings, even in the approximation under the low-energy and small wave number condition. Because of the intrinsic shape of the conduction band, a trigonally alternating spin-momentum locking emerges with the spin axis perpendicular to the layer plane. The theoretical analysis shows that these Janus materials can provide a platform for exploring the spin-related phenomena due to the trigonal spin-momentum locking other than Rashba and Dresselhaus types.

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BibTeXRIS

Tetsuro Habe. 2026-09-10. Emergence of spin-orbit coupling among spin, atomic orbital, and Bloch dynamics in Janus double-transition-metal MXenes. https://arxiv.org/abs/2609.10953

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