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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Crystallographic Information
Symmetry properties
| Hermann-Mauguin symmetry space group | P 1 21/n 1 |
|---|---|
| Hall symmetry space group | -P 2yn |
| Space group IT number | 14 |
Band structure and density of states
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| Direct band gap DFT GGA* (eV) | 1.5502 |
|---|---|
| Magnetization density (μB/Å3) | 0.0051 |
| Effective light hole mass (me) | 54.095 |
| Effective heavy hole mass (me) | 54.095 |
| Effective electron mass (me) | 4.124 |
Special points in the Brillouin zone
Density of states filters
| Specie | l | m |
|---|---|---|
Input files for DFT calculations (VASP)
- Self-consistent
- INCAR.gz POSCAR.gz KPOINTS.gz
- Band structure
- INCAR.gz POSCAR.gz KPOINTS.gz
- Density of states
- INCAR.gz POSCAR.gz KPOINTS.gz
Magnetic properties
Absolute value of the dynamical structure factor S(q,ω)
For details see: arXiv 1907.01817
| i | j | r [Å] | Jij [meV] | Color |
|---|---|---|---|---|
| 1 | 1 | 6.96 | -0.042 | ■ |
| 2 | 2 | 6.96 | -0.042 | ■ |
| 1 | 2 | 9.00 | -0.011 | ■ |
| 1 | 2 | 8.04 | -0.002 | ■ |
Magnetic Moments
| i | Species | Magnetic Moment [μB] |
|---|---|---|
| 1 | 1.1137727 | Ni |
| 2 | 1.1137714 | Ni |