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Spin Texture (2 sub-skills: 2d-spin-texture, 3d-spin-texture)
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Basierend auf der SOC-Berufsklassifikation
General-purpose research tools index: literature search, plotting, document creation, data analysis, symbolic math. READ THIS when performing non-computation tasks.
Electronic Structure Calculations (8 sub-skills: band-structure, convergence-testing, density-of-states, inverse-participation-ratio, projected-dos, scf-relax, spatially-resolved-dos, vasp-bands)
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Catalysis and Electrochemistry Toolkit (6 sub-skills: band-center, imaginary-freq-correction, implicit-solvation, neb-analysis, reaction-kinetics, thermal-corrections)
Defects and Reactions (13 sub-skills: activation-relaxation-technique, adsorption-energy, configuration-coordinate, defect-thermodynamics, interstitial-defect, migration-barrier, neb-transition-state, point-defect, reaction-pathway,
| name | spin-texture |
| description | Spin Texture (2 sub-skills: 2d-spin-texture, 3d-spin-texture) |
This skill group covers the calculation and visualization of spin textures from spin-orbit coupled (SOC) DFT calculations. Spin texture maps the expectation values of the spin operator (Sx, Sy, Sz) for each electronic state across the Brillouin zone, revealing phenomena such as Rashba/Dresselhaus splitting, topological surface states, and spin-momentum locking.
All workflows correspond to VASPKIT menu 65 (tasks 651--653).
| Sub-Skill | Directory | Description |
|---|---|---|
| 2D Spin Texture | 2d-spin-texture/ | Spin texture for 2D materials and surfaces with SOC. Dense k-mesh around band extrema, spin expectation values per k-point per band, arrow plots on constant-energy contours. |
| 3D Spin Texture | 3d-spin-texture/ | Spin texture for bulk 3D materials with SOC. Similar workflow but for arbitrary 2D slices through the 3D Brillouin zone. |
pw.x, projwfc.x) with noncollinear + SOC support_rel PPs)noncolin = .true. and lspinorb = .true. in QE inputpymatgen, ase, numpy, matplotlibLSORBIT = .TRUE.