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Structural formula: Mn1 Co3 O8

Functional: optB88-vDW

Space group : P-3m1

Calculation type: 1L

JARVIS ID: JVASP-14449

Formation energy/atom (eV): -1.103

Relaxed energy/atom (eV): -4.7986

Primitive cell lattice parameters

a 5.661 Å , b 5.661 Å , c 24.127 Å

α 90.0 ° , β 90.0 ° , γ 119.999 °

Conventional cell lattice parameters

a 5.661 Å , b 5.661 Å , c 24.127 Å

α 90.0 ° , β 90.0 ° , γ 120.0 °

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Convergence

Calculations are done using VASP software. Convergence on KPOINTS and ENCUT is done with respect to total energy of the system within 0.001 eV tolerance. Please note convergence on KPOINTS and ENCUT is generally done for target properties, but here we assume energy-convergence with 0.001 eV should be sufficient for other properties also. The points on the curves are obtained with single-point calculation (nuber of ionic steps,NSW=1). However, for very accurate calculations, NSW>1 might be needed.

Structural analysis

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.

Optical properties Semi-local

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 : 0.0571 eV

Optical properties METAGGA-MBJ

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 : 0.1097 eV

Magnetic moment

The orbital magnetic moment was obtained after SCF run. Please note no DFT+U parameters were taken into account.

5.191 μB

Reference


mp-773602-1L
mp-773602-1L

ICSD-ID: None