| JARVIS-ID:JVASP-30464 | Functional:optB88-vdW | Primitive cell | Primitive cell | Conventional cell | Conventional cell |
| Chemical formula:Tl(IO3)3 | Formation energy/atom (eV):-0.431 | a 7.444 Å | α:83.582 ° | a 9.919 Å | α:90.0 ° |
| Space-group :R-3, 148 | Relaxed energy/atom (eV):-2.4867 | b 7.441 Å | β:83.579 ° | b 9.919 Å | β:90.0 ° |
| Calculation type:Bulk | SCF bandgap (eV):2.151 | c 7.441 Å | γ:83.6 ° | c 14.257 Å | γ:120.0 ° |
| Crystal system:trigonal | Point group:-3 | Density (gcm-3):5.98 | Volume (Å3):404.94 | nAtoms_prim:26 | nAtoms_conv:78 |
The following shows the X-ray diffraction (XRD)[Source-code] pattern and the Radial distribution function (RDF) plots [Source-code]. XRD peaks should be comparable to experiments for bulk structures. Relative intensities may differ. For mono- and multi-layer structures , we take the z-dimension during DFT calculation for XRD calculations, which may differ from the experimental set-up.
The following shows the electronic density of states and bandstructure [Source-code]. DFT is generally predicted to underestimate bandgap of materials. Accurate band-gaps are obtained with higher level methods (with high computational requirement) such as HSE, GW , which are under progress. If available, MBJ data should be comparable to experiments also. Total DOS, Orbital DOS and Element dos [Source-code] buttons are provided for density of states options. Energy is rescaled to make Fermi-energy zero. In the bandstructure plot [Source-code], spin up is shown with blue lines while spin down are shown with red lines. Non-degenerate spin-up and spin-down states (if applicable) would imply a net orbital magnetic moment in the system. Fermi-occupation tolerance for bandgap calculation is chosen as 0.001.
High-symmetry kpoints based bandgap (eV): 2.143I
The following plot shows the plane averaged electrostatic potential (ionic+Hartree) along x, y and z-directions. The red line shows the Fermi-energy while the green line shows the maximum value of the electrostatic potential. For slab structures (with vacuum along z-direction), the difference in these two values can be used to calculate work-function of the material.
Incident photon energy dependence of optical is shown below [Source-code]. Only interband optical transitions are taken into account.Please note the underestimatation of band-gap problem with DFT will reflect in the spectra as well. For very accurate optical properties GW/BSE calculation would be needed, which is yet to be done because of their very high computational cost. Optical properties for mono-/multi-layer materials were rescaled with the actual thickness to simulation z-box ratio. Absorption coeffiecient is in cm-1 unit. Also, ionic contributions were neglected.
Dense k-mesh based bandgap is : 2.1505 eV
Static real-parts of dielectric function in x,y,z: 5.76,5.76,5.04
The orbital magnetic moment was obtained after SCF run. This is not a DFT+U calculation, hence the data could be used to predict zero or non-zero magnetic moment nature of the material only.
Total magnetic moment: -0.0 μB
Magnetic moment per atom: -0.0 μB
| Elements | s | p | d | tot |
| Tl | -0.0 | -0.0 | -0.0 | -0.0 |
| Tl | -0.0 | -0.0 | -0.0 | -0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | -0.0 | 0.0 | 0.0 | 0.0 |
| I | 0.0 | 0.0 | 0.0 | 0.0 |
| I | -0.0 | 0.0 | -0.0 | 0.0 |
| I | -0.0 | 0.0 | 0.0 | 0.0 |
| O | -0.0 | 0.0 | 0.0 | 0.0 |
| O | -0.0 | 0.0 | 0.0 | 0.0 |
| O | 0.0 | -0.0 | 0.0 | -0.0 |
| O | -0.0 | -0.0 | 0.0 | -0.0 |
| O | -0.0 | 0.0 | 0.0 | 0.0 |
| O | 0.0 | -0.0 | 0.0 | -0.0 |
| O | -0.0 | 0.0 | 0.0 | 0.0 |
| O | 0.0 | -0.0 | 0.0 | -0.0 |
| O | -0.0 | 0.0 | 0.0 | 0.0 |
| O | -0.0 | -0.0 | 0.0 | -0.0 |
| O | 0.0 | -0.0 | 0.0 | -0.0 |
| O | -0.0 | 0.0 | 0.0 | 0.0 |
| O | -0.0 | 0.0 | 0.0 | 0.0 |
| O | -0.0 | -0.0 | 0.0 | -0.0 |
| O | 0.0 | -0.0 | 0.0 | -0.0 |
| O | -0.0 | -0.0 | 0.0 | -0.0 |
| O | -0.0 | -0.0 | 0.0 | -0.0 |
| O | 0.0 | -0.0 | 0.0 | -0.0 |
Links to other databases or papers are provided below
mp-972032