JVASP-6412_Ge2S3I2

Quick Links: Convergence
Structure
Electronic
Magnetic
Exfoliation energy
Spillage
See also

JARVIS-ID:JVASP-6412	Functional:optB88-vdW	Primitive cell	Primitive cell	Conventional cell	Conventional cell
Chemical formula:Ge2S3I2	Formation energy/atom (eV):0.086	a 10.246 Å	α:90.0 °	a 10.246 Å	α:90.0 °
Space-group :P-3, 147	Relaxed energy/atom (eV):-1.17	b 10.246 Å	β:90.0 °	b 10.246 Å	β:90.0 °
Calculation type:1L	SCF bandgap (eV):0.231	c 30.012 Å	γ:120.0 °	c 30.012 Å	γ:120.0 °
Crystal system:trigonal	Point group:-3	Density (gcm^-3):1.21	Volume (Å³):2728.31	nAtoms_prim:28	nAtoms_conv:28

Download input files

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.

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.

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): None

Exfoliation energy [Reference]

Exfoliation energy (meV/atom) is: 388.01

Spin-orbit coupling based spillage [Reference]

Below we show results from spin-orbit coupling (SOC) based spillage calculations using wavefunctions of spin-orbit and non-spin-orbit bandstructure calculations. a) non-SOC band structure and b) SOC band structure, c) non-SOC projected band structure and d) SOC projected band structure, projecting onto highest energy orbital of most electronegative atom in the system (assuming the orbital forms the valence band-maximum). e) Spillage, as a function of momentum, k. f) Table of bandgaps and spillage information. Generally, spillage values greater than 0.5 and indirect gap close to zero indicate topological materials.

Spin-orbit spillage is: 1.062

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: 3.9956 μ_B

Magnetic moment per atom: 0.1427 μ_B

Magnetization

Elements	s	p	d	tot
Ge	0.0	-0.037	0.0	-0.036
Ge	-0.003	-0.005	0.006	-0.001
Ge	-0.003	-0.005	0.006	-0.002
Ge	-0.003	-0.005	0.006	-0.001
Ge	-0.003	-0.005	0.006	-0.002
Ge	-0.003	-0.005	0.006	-0.002
Ge	-0.003	-0.005	0.006	-0.002
Ge	0.0	-0.037	0.0	-0.037
S	0.016	0.383	0.0	0.4
S	0.016	0.383	0.0	0.399
S	0.016	0.383	0.0	0.4
S	0.0	0.003	0.0	0.004
S	0.0	0.002	0.0	0.002
S	0.0	0.004	0.0	0.005
S	0.0	0.004	0.0	0.005
S	0.0	0.003	0.0	0.003
S	0.0	0.002	0.0	0.002
S	0.016	0.382	0.0	0.399
S	0.016	0.382	0.0	0.399
S	0.016	0.382	0.0	0.399
I	0.0	0.001	-0.001	0.001
I	0.001	0.031	0.0	0.032
I	0.001	0.033	0.0	0.034
I	0.002	0.03	0.0	0.032
I	0.001	0.033	0.0	0.034
I	0.001	0.031	0.0	0.032
I	0.002	0.03	0.0	0.032
I	0.0	0.001	-0.001	0.001