journal article·2025-11-20

Type-III Weyl semi-half-metal in an ultralight monolayer Li 2 N

Qingqing Li, Li Chen, Run-Wu Zhang, Botao Fu

Physical Review B· Volume 112· Issue 19
Publisher page

Abstract

The interplay between magnetic ordering and band topology has emerged as a fertile ground for discovering novel quantum states with profound implications for fundamental physics and next-generation electronics. Here, we theoretically predict a different type-III Weyl semi-half-metal (SHM) state in monolayer ${\mathrm{Li}}2\mathrm{N}$, uniquely combining magnetic half-metallicity and type-III Weyl semimetal characteristics. First-principles calculations reveal a fully spin polarized and critically tilted Weyl cone around the Fermi level in monolayer ${\mathrm{Li}}2\mathrm{N}$, driven by $p$-orbital ferromagnetism. This arises from the symmetry-protected band crossing between a partially flat valence band and a highly dispersive conduction band, leading to type-III Weyl fermions with strong transport anisotropy. A low-energy $k\ifmmode\cdot\else\textperiodcentered\fi{}p$ Hamiltonian is constructed and corresponding nontrivial edge states are uncovered to capture the topological nature of ${\mathrm{Li}}2\mathrm{N}$. Notably, this Weyl SHM phase remains robust under biaxial strain ranging from $\ensuremath{-}2%$ to $4%$, with an ideal type-III Weyl fermion emerging alongside a linelike ergodic surface emerging at $3.7%$ strain, offering a promising platform for exploring correlated electronic phenomena. Our results establish ${\mathrm{Li}}2\mathrm{N}$ as a viable candidate for realizing exotic type-III Weyl SHM states and open an avenue for exploring the intricate interplay among magnetism, topology, and flat-band physics.
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Research context

OpenAlex topics: Topological Materials and Phenomena · 2D Materials and Applications · Heusler alloys: electronic and magnetic properties

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Sichuan Normal University

Beijing Institute of Technology

Funding

National Natural Science Foundation of China · Beijing Municipal Natural Science Foundation · Sichuan Normal University · Beijing National Laboratory for Condensed Matter Physics

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