---

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): 0.003I

Total DOS Orbital DOS Element DOS

---

Electrostatic potential [Reference]

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.

---

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 : 0.0057 eV

Static real-parts of dielectric function in x,y,z: 35.03,165.5,170.08

---

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: 8.0014 μ_B

Magnetic moment per atom: 0.666783333333 μ_B

Magnetization

Elements	s	p	d	tot
Mn	0.024	0.028	2.563	2.615
Mn	0.024	0.028	2.563	2.615
Mn	0.024	0.028	2.563	2.615
Sb	-0.041	0.018	0.002	-0.022
O	0.003	-0.016	0.0	-0.013
O	0.0	0.001	0.0	0.001
O	0.0	0.001	0.0	0.001
O	0.003	-0.016	0.0	-0.013
O	0.0	0.001	0.0	0.001
O	0.0	0.001	0.0	0.001
O	0.0	0.001	0.0	0.001
O	0.0	0.001	0.0	0.001

---

See also

Links to other databases or papers are provided below

mp-776354

---

NIST Disclaimer