• Quick Links: Convergence
• Structure
• Magnetic
• See also

Convergence [Reference]

Calculations are done using VASP software [Source-code]. Convergence on KPOINTS [Source-code] and ENCUT [Source-code] 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 (number of ionic steps, NSW=1 ). However, for very accurate calculations, NSW>1 might be needed.

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Structural analysis [Reference]

The following shows the X-ray diffraction (XRD)[Source-code] pattern and the Radial distribution function (RDF) plots [Source-code]. XRD peaks should be comparable to experiments for bulk structures. Relative intensities may differ. For mono- and multi-layer structures , we take the z-dimension during DFT calculation for XRD calculations, which may differ from the experimental set-up.

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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: 19.9561 μ_B

Magnetic moment per atom: 0.712717857143 μ_B

Magnetization

Elements	s	p	d	tot
Fe	0.015	0.026	3.958	3.999
Fe	0.015	0.026	3.958	3.999
Fe	0.015	0.028	3.963	4.006
Fe	0.015	0.026	3.958	3.999
C	0.002	0.011	0.0	0.013
C	0.002	0.011	0.0	0.013
C	0.001	0.006	0.0	0.007
C	0.001	0.006	0.0	0.007
C	0.001	0.006	0.0	0.007
C	0.002	0.011	0.0	0.013
O	0.011	0.164	0.0	0.174
O	0.011	0.191	0.0	0.203
O	0.011	0.191	0.0	0.203
O	0.012	0.146	0.0	0.159
O	0.013	0.136	0.0	0.15
O	0.011	0.162	0.0	0.173
O	0.007	0.158	0.0	0.165
O	0.011	0.164	0.0	0.174
O	0.011	0.162	0.0	0.173
O	0.012	0.147	0.0	0.159
O	0.012	0.146	0.0	0.159
O	0.013	0.136	0.0	0.15
O	0.007	0.158	0.0	0.165
O	0.007	0.158	0.0	0.165
O	0.011	0.162	0.0	0.173
O	0.013	0.136	0.0	0.15
O	0.011	0.164	0.0	0.174
O	0.011	0.191	0.0	0.203

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See also

Links to other databases or papers are provided below

mp-763595

MP link
mp-763595

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