Orbital-driven competition: Ferromagnetism and superconductivity in Li-intercalated transition metal dichalcogenides
Xiaotong Liao, Liangliang Liu, Liying Zhang, Xiaoyu Zhao, Chongze Wang, Bing Wang, Yu Jia, J. Cho
DOI 10.1103/PhysRevB.111.L020505 · Physical Review B
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Abstract
Symmetry breaking is a fundamental concept in condensed matter physics, driving various quantum phenomena. Layered transition metal dichalcogenides (TMDs) serve as an excellent platform for investigating electronic instabilities and emergent phases. Using first-principles calculations, we reveal a striking transformation in TiSe2 and ZrSe2 induced by Li intercalation. Specifically, TiSe2 transitions from a charge density wave state to a ferromagnetic phase, while ZrSe2 evolves from a semiconductor to a superconducting state. In LiTiSe2, the localization of Ti 3d orbitals creates overlapping van Hove singularities near the Fermi level, stabilizing a Stoner-type ferromagnetic phase via exchange interactions that break spin-rotational symmetry. In contrast, superconductivity in LiZrSe2 arises from enhanced electron-phonon coupling, facilitated by delocalized Zr 4d orbitals and Zr-Zr bond-stretching phonon modes, leading to Cooper pair condensation and the breaking of U(1) gauge symmetry. These findings highlight how variations in d-orbital localization and interatomic interactions govern distinct quantum phases, demonstrating the transformative potential of intercalation for tuning electronic properties and accessing unique quantum states in layered TMDs.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LiZrSe2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 7 | Pressure not reported | unknown |
| LixTiSe2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| LixZrSe2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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