Details
Focus
This topic develops an end-to-end workflow for discovering and validating topological semimetals: screening broad materials spaces, resolving bulk and surface topology, evaluating nanoscale transport and resistivity, and demonstrating the characteristics of an amorphous topological semimetal.
Methods
- High-Throughput Candidate Screening: Screen materials databases using thermodynamic stability, electronic structure, spin–orbit-sensitive descriptors, and automated topology indicators to prioritize promising Dirac and Weyl semimetals.
- Topological and Electrical Properties via DFT–Tight-Binding: Combine first-principles DFT with Wannier-based tight-binding models to locate Dirac and Weyl crossings, determine Weyl-node chirality, and calculate band structures, Fermi arcs, Fermi surfaces, and surface spectral functions. Evaluate thickness-dependent transmission and resistivity.
- Verification of Amorphous Topology and Robustness: Use real-space Bott-index calculations and surface-resolved electronic-state analysis to verify the topological nature of amorphous structures and assess their robustness.
What we deliver
- Ranked Candidate Portfolio for Post-Cu Interconnects: A prioritized list of topological semimetals screened for post-Cu interconnect applications.
- Validated Topological Characteristics & Transport Performance: DFT–tight-binding agreement, crossing positions and chiralities, Fermi-arc and Fermi-surface maps, surface spectral functions, and nanoscale transport trends, culminating in post-Cu screening based on figures of merit and cohesive energy.
- Amorphous Topology & Disorder Robustness: Definitive evidence and structural guidance showing whether nontrivial topology persists after amorphization.
Related Papers
Related publications will be added as they become available.