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Electronic structure [Reference]

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): 0.002I

Total DOS Orbital DOS Element DOS

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Optoelectronic properties Semi-local [Reference]

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 : 0.0093 eV

Static real-parts of dielectric function in x,y,z: 53.93,202.7,202.69

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Magnetic moment [Reference]

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: 22.4352 μ_B

Magnetic moment per atom: 0.801257142857 μ_B

Magnetization

Elements	s	p	d	tot
Mn	0.02	0.015	2.437	2.472
Mn	0.02	0.015	2.437	2.472
Mn	0.02	0.015	2.437	2.472
Mn	0.02	0.015	2.437	2.472
Mn	0.02	0.015	2.438	2.472
Mn	0.02	0.015	2.437	2.472
Mn	0.02	0.015	2.437	2.472
Mn	0.02	0.015	2.437	2.472
Zn	0.025	0.02	0.013	0.058
Zn	0.025	0.02	0.013	0.058
O	0.014	0.014	0.0	0.028
O	0.014	0.014	0.0	0.028
O	0.005	0.169	0.0	0.174
O	0.005	0.169	0.0	0.174
O	0.005	0.169	0.0	0.174
O	0.005	0.169	0.0	0.174
O	0.005	0.169	0.0	0.174
O	0.005	0.169	0.0	0.174
O	0.005	0.169	0.0	0.174
O	0.005	0.169	0.0	0.174
O	0.007	-0.004	0.0	0.002
O	0.007	-0.005	0.0	0.002
O	0.007	-0.004	0.0	0.002
O	0.007	-0.004	0.0	0.002
O	0.007	-0.004	0.0	0.002
O	0.007	-0.005	0.0	0.002
O	0.007	-0.004	0.0	0.002
O	0.007	-0.004	0.0	0.002

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See also

Links to other databases or papers are provided below

mvc-10587

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