arXiv subjects

Jiaze Xie

Publications and source records attributed to Jiaze Xie.

3 recordsLinked to original sources

arXiv2026

2D Theoretically Twistable Material Database

The study of twisted two-dimensional (2D) materials, where twisting layers create moiré superlattices, has created opportunities for investigating topological phases and strongly correlated physics. The broader potential of a seemingly infinite set of twistable 2D materials remains largely unexplored. Here, we define ''theoretically twistable materials'' as single- or multi-layer structures that allow for the construction of simple continuum models of their moiré structures. Our high-throughput algorithm systematically searches for theoretically twistable semimetals and insulators based on the Topological 2D Materials Database (2D-TQCDB). By analyzing key electronic properties, we identify thousands of candidate materials, propose representative twistable materials, and provide examples of crystal growth and exfoliation for several of them. Our results provide a resource for future experimental and theoretical studies of moiré systems.

cond-mat.mtrl-sci↗

arXiv2026

Chiral, Electronically Decoupled Layers of 1T'-WS2 Topological Insulator via Neutral-Molecule Intercalation

Monolayer 1T'-WS2 is predicted to be a two-dimensional topological insulator, but its intrinsic electronic properties are masked by strong interlayer coupling in its metallic and superconducting bulk parent phase, 2M-WS2. Isolating monolayers by mechanical exfoliation is also hindered by this coupling, preventing experimental examination of monolayer properties. Here we show that 2M-WS2 undergoes amine intercalation through a simple wet-chemical reaction, yielding superlattices in which the 1T' layers are structurally preserved but electronically decoupled by neutral molecular spacers. Intercalation expands the interlayer spacing from 0.5 to 1-4 nm and reconstructs the stacking while preserving the intralayer 1T' framework. Controlled (de)intercalation reversibly switches the system between a superconducting metal and an insulator with an activation gap matching that of the isolated monolayer. Density functional theory indicates that the electronically decoupled layers retain the nontrivial Z2 topology of the monolayer. Chiral amine intercalation further induces chiroptical activity in WS2 electronic transitions. Overall, the successful intercalation challenges the long-held view that group VIB dichalcogenides are inert toward neutral-molecule intercalation and demonstrates molecular intercalation as a general chemical route for realizing monolayer-like topological-insulator physics and enabling chiral van der Waals superlattices in bulk single crystals.

cond-mat.mtrl-sci↗

arXiv2020

Entangled Electrons Drive a non-Superexchange Mechanism in a Cobalt Quinoid Dimer Complex

A central theme in chemistry is the understanding of the mechanisms that drive chemical transformations. A well-known, highly cited mechanism in organometallic chemistry is the superexchange mechanism in which unpaired electrons on two or more metal centers interact through an electron pair of the bridging ligand. We use a combination of novel synthesis and computation to show that such interactions may in fact occur by a more direct mechanism than superexchange that is based on direct quantum entanglement of the two metal centers. Specifically, we synthesize and experimentally characterize a novel cobalt dimer complex with benzoquinoid bridging ligands and investigate its electronic structure with the variational two-electron reduced density matrix method using large active spaces. The result draws novel connections between inorganic mechanisms and quantum entanglement, thereby opening new possibilities for the design of strongly correlated organometallic compounds whose magnetic and spin properties have applications in superconductors, energy storage, thermoelectrics, and spintronics.

physics.chem-ph↗