Computational Modelling — Synthesis and structure of a non-van-der-Waals two-dimensional coordination polymer with superconductivity

2 measurement groups · 4 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

DFT electronic band structure, DOS and VASP band unfolding

Density functional theory

Cu3BHT atomic-structure computational model · Model

GGA-PBE; Quantum ESPRESSO ultrasoft pseudopotentials with 80 Ry wavefunction and 640 Ry charge-density cutoffs; VASP PAW with 500 eV cutoff for kagome-zone unfolding.

Geometry: Periodic Cu3BHT crystal model
Context: Cu3BHT model system
Measurement source: 5 · Band structure calculation · Figure 4a,b; Supplementary Figs. 21-22, 24

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated metallic band crossings	Bands cross the Fermi level along Gamma-M, Gamma-A, A-M, M-B, Gamma-B, Z-D, Gamma-Z, and B-D	—	—	Text Qualitative	5 · Band structure calculation · Figure 4a,b
Unfolded kagome-band features	Dirac cone, van Hove singularity, and flat band observed in unfolded kagome Brillouin zone	—	—	Qualitative Qualitative	6 · Band structure calculation · Supplementary Fig. 24

DFPT phonon spectrum and electron-phonon coupling calculation

Cu3BHT atomic-structure computational model · Model

Dynamic matrix and phonon frequencies on a 1 x 1 x 1 q-point mesh with 4 x 2 x 4 k-point sampling; finer 8 x 4 x 8 k-grid for EPC; Coulomb pseudopotential mu* = 0.1 for MAD Tc estimate.

Geometry: Periodic Cu3BHT crystal model
Context: Cu3BHT model system
Measurement source: 6 · Band structure calculation · Figure 4c,d; Supplementary Fig. 23

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Dominant low-frequency electron-phonon coupling	pronounced EPC below 6 THz	—	below	Text Rounded Reported	6 · Band structure calculation · Figure 4c,d
Approximate total cumulative EPC lambda	lambda(omega_max) visually about 0.31 from Figure 4d	—	visual estimate	Visual Estimate Approximate	6 · Band structure calculation · Figure 4d