The following shows the X-ray diffraction (XRD) pattern and the Radial distribution function (RDF) plots. XRD peaks should be comparable to experiments. Relative intensities may differ.
Incident photon energy dependence of optical is shown below. 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 layered materials needs to be rescaled with the actual thickness to simulation z-box ratio. Absorption coeffiecient is in cm-1 unit.
Single point DFT calculation was carried out with meta-gga MBJ functional. This should give reasonable bandgap, and optical properties assuming the calculation was properly converged. Incident photon energy dependence of optical is shown below. Only interband optical transitions are taken into account.
MBJ bandgap is : 3.9089 eV
Elastic tensor calculated for the conventional cell of the system with finite-difference method. For layered materials, the elastic constants are rescaled with respect to vacuum padding (see the input files) and the units for elastic coefficients are in N/m. Phonons obtained from this calcuation are also shown.
WARNING: Please note this may not be the exact phonon modes of the system as we did not test the cell-size dependence of phonons yet. At least 1.2 nm x1.2 nm x1.2 nm or more is needed for obtaining reliable phonon spectrum. For systems having primitive-cell phonon representation tables, I denotes infrared activity and R denotes Raman active modes (where applicabale). The minimum thermal conductivity was calculated using elastic tensor information following Clarke and Cahill formalism.
Bulk Modulus BV 32.033 GPa
Shear Modulus GV 22.24 GPa
|
|
|||||
|---|---|---|---|---|---|
| 57.3 | 23.3 | 14.0 | -0.0 | 3.1 | -1.1 |
| 23.3 | 91.8 | 19.5 | 0.3 | 8.0 | -2.7 |
| 14.0 | 19.5 | 25.6 | -3.7 | 4.9 | -1.4 |
| -0.0 | 0.3 | -3.7 | 40.7 | -3.4 | -0.6 |
| 3.1 | 8.0 | 4.9 | -3.4 | 17.8 | -5.5 |
| -1.1 | -2.7 | -1.4 | -0.6 | -5.5 | 13.4 |
| Phonon mode (cm-1) |
|---|
| -150.56353058 |
| -115.888119866 |
| -82.0605037076 |
| -61.4081727666 |
| -0.0397571248 |
| 0.0175460682 |
| 0.0404018031 |
| 80.2173150295 |
| 100.801228662 |
| 122.810812039 |
| 127.308059565 |
| 154.39758521 |
| 165.850148804 |
| 189.118949767 |
| 212.753907526 |
| 245.932464242 |
| 263.660030118 |
| 286.517514344 |
| 317.588803187 |
| 336.993107586 |
| 369.980580683 |
| 392.816150253 |
| 490.306701185 |
| 498.240523283 |
| 561.540825562 |
| 616.212297104 |
| 666.191620079 |
| 749.023899761 |
| 790.850130269 |
| 985.292322631 |
| 1002.73063181 |
| 1140.69717423 |
| 1174.45885285 |
point_group_type: 1
| Phonon mode (cm-1) | Visualize Phonons hereRepresentation |
|---|---|
| -150.56353058 | A I+R |
| -115.888119866 | A I+R |
| -82.0605037076 | A I+R |
| -61.4081727666 | A I+R |
| -0.0397571251 | A I+R |
| 0.0175460681 | A I+R |
| 0.0404018031 | A I+R |
| 80.2173150295 | A I+R |
| 100.801228662 | A I+R |
| 122.810812039 | A I+R |
| 127.308059565 | A I+R |
| 154.39758521 | A I+R |
| 165.850148804 | A I+R |
| 189.118949767 | A I+R |
| 212.753907526 | A I+R |
| 245.932464242 | A I+R |
| 263.660030118 | A I+R |
| 286.517514344 | A I+R |
| 317.588803187 | A I+R |
| 336.993107586 | A I+R |
| 369.980580683 | A I+R |
| 392.816150253 | A I+R |
| 490.306701185 | A I+R |
| 498.240523283 | A I+R |
| 561.540825562 | A I+R |
| 616.212297104 | A I+R |
| 666.191620079 | A I+R |
| 749.023899761 | A I+R |
| 790.850130269 | A I+R |
| 985.292322631 | A I+R |
| 1002.73063181 | A I+R |
| 1140.69717423 | A I+R |
| 1174.45885285 | A I+R |
The orbital magnetic moment was obtained after SCF run. Please note no DFT+U parameters were taken into account.
0.000 μB
ICSD-ID: None