Table 4 A brief summary of material-properties available in the JARVIS-DFT.
Property | Numbers |
|---|---|
Optimized crystal-structure (OPT) | 38,785 |
Formation-energy (OPT) | 38,785 |
Bandgap (OPT) | 38,785 |
Exfoliation energy (OPT) | 819 |
Bandgap (TBmBJ) | 15,655 |
Bandgap (HSE06) | 40 |
Bandgap (PBE0) | 40 |
Bandgap (G0W0) | 15 |
Bandgap (DMFT) | 11 |
Frequency dependent dielectric tensor (OPT) | 34,045 |
Frequency dependent dielectric tensor (TBmBJ) | 15,655 |
Elastic-constants (OPT) | 15,500 |
Finite-difference phonons at Г-point (OPT) | 15,500 |
Work-function, electron-affinity (OPT) | 1105 |
Theoretical solar-cell efficiency (SLME) (TBmBJ) | 5097 |
Topological spin-orbit spillage (PBE+SOC) | 11,500 |
Wannier tight-binding Hamiltonians (PBE+SOC) | 1771 |
Seebeck coefficient (OPT, BoltzTrap) | 22,190 |
Power factor (OPT, BoltzTrap) | 22,190 |
Effective mass (OPT, BoltzTrap) | 22,190 |
Magnetic moment (OPT) | 37,528 |
Piezoelectric constant (OPT, DFPT) | 5015 |
Dielectric tensor (OPT, DFPT) | 5015 |
Infrared intensity (OPT, DFPT) | 5015 |
DFPT phonons at Г-point (OPT) | 5015 |
Electric field gradient (OPT) | 15,187 |
Non-resonant Raman intensity (OPT, DFPT) | 250 |
Scanning tunneling microscopy images (PBE+SOC) | 770 |
