Strain-Induced Half-Metallicity and Giant Wiedemann-Franz Violation in Monolayer NiI${}_2$

Abstract

Reversible control of spin-dependent thermoelectricity via mechanical strain provides a platform for next-generation energy harvesting and thermal logic circuits. Using first-principles and Boltzmann transport calculations, we demonstrate that monolayer NiI${}_2$ undergoes a strain-driven semiconductor-to-half-metal transition, enabled by the selective closure of its spin-down band gap while preserving a robust ferromagnetic ground state. Remarkably, this transition is accompanied by a giant, non-monotonic violation of the Wiedemann-Franz law, with the Lorenz number enhanced up to $7.17L_0$. This anomaly arises from a strain-sensitive hybridization between Ni-$d$ and I-$p$ orbitals, leading to spin-polarized transport channels and decoupling of heat and charge currents. These properties make NiI${}_2$ a promising candidate for mechanically gated spin-caloritronic devices and thermal logic elements, where reversible control of heat and spin flow is essential. Our findings position NiI${}_2$ as a model system for exploring non-Fermi-liquid transport and for realizing strain-tunable, energy-efficient functionalities in low-dimensional platforms.

10 pages, 7 figures

References in corpus (11)

• BoltzTraP. A code for calculating band-structure dependent quantities
• Distribution of phonon lifetime in Brillouin zone
• Evidence for a single-layer van der Waals multiferroic
• Violation of the Wiedemann-Franz Law in a Single-Electron Transistor
• Strain-tunable magnetic and electronic properties of monolayer CrI3
• Atomic-scale visualization of multiferroicity in monolayer NiI${}_2$
• Spin-Polarized Antiferromagnetic Spintronics
• Kramers degeneracy in a magnetic field and Zeeman spin-orbit coupling in antiferromagnets
• Wiedemann-Franz law in graphene
• Hybrid d/p-wave altermagnetism in Ca${}_3$Ru${}_2$O${}_7$ and strain-controlled spin splitting
• Strain-tunable magnetic and magnonic states in Ni-dihalide monolayers