Spin-polarised VASP DFT+U using GGA-PBE and Ueff = 7 eV
Cu3(C6O6)2 NM/FM/AFM computational model · Model
Structural optimisation with 3x1x5 k-point mesh, 600 eV cutoff, convergence 1E-5 eV; electronic structures for NM/FM/AFM with 4x2x8 k-point mesh and convergence 1E-6 eV.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| DFT+U AFM indirect band gap | indirect band gap of 20 meV | 0.02 eV | — | Text Rounded Reported | main p004 / article page 16729 · Electronic structure · Figure 3 |
| DFT energy difference between FM and AFM states | about 7 meV/(Cu atom) | — | — | Text Approximate | main p004 / article page 16729 · Electronic structure · Figure 3 |
| DFT local magnetic moment on Cu2+ ions | about 0.6-0.7 muB | — | range 0.6-0.7 muB | Text Range | SI S6 · Electronic structure calculation within DFT · Figure S23 |
| DFT NM energy above FM state | NM state has a higher total energy than FM state by about 390 meV/(Cu atom) | — | — | Text Approximate | SI S6 · Electronic structure calculation within DFT · Figure S23 |
| DFT metallic states | NM and FM states are metallic | — | — | Text Qualitative | SI S6 · Electronic structure calculation within DFT · Figure S23 |
| DFT optimised Cu-Cu distance lower value | optimized Cu-Cu distances are around 3.7 A and 3.4 A | — | around | Text Approximate | SI S6 · Electronic structure calculation within DFT · Figure S14, Table S3 |
| DFT optimised Cu-Cu distance upper value | optimized Cu-Cu distances are around 3.7 A and 3.4 A | — | around | Text Approximate | SI S6 · Electronic structure calculation within DFT · Figure S14, Table S3 |
| DFT FM-state total magnetization | 6.24 muB/(unit cell) | — | — | Text Exact Reported | SI S6 · Electronic structure calculation within DFT · Figure S23 |