The following shows the X-ray diffraction (XRD) pattern and the Radial distribution function (RDF) plots. XRD peaks should be comparable to experiments for bulk structures. 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.
Dense k-mesh based bandgap is : 0.1427 eV
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 : 0.0275 eV
The orbital magnetic moment was obtained after SCF run. Please note no DFT+U parameters were taken into account.
9.729 μB
ICSD-ID: None