pith:NWKAJW7B
Geometric Percolation Threshold Defines Half-Metallic Window in Vacancy-Doped Titanium disulfides
Percolation of sulfur vacancies at roughly 12.5 percent concentration switches vacancy-doped titanium disulfide from an insulator to a half-metal.
arxiv:2605.01754 v1 · 2026-05-03 · cond-mat.mtrl-sci
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Claims
the insulator-to-half-metal transition is governed by universal geometric percolation of the defect network... At critical vacancy concentration xc ≈ 12.5%, a percolation transition drives the majority-spin impurity band from flat, localized levels (W < 0.1 eV) to a dispersive 1.5 eV-wide band with 100% spin polarization and a minority-spin gap of 1.0 eV.
That the supercell-size dependence (2×2 cells showing antiferromagnetism while 4×4 cells show ferromagnetism) arises solely from the presence or absence of a spanning percolation cluster rather than from finite-size artifacts, boundary conditions, or other details of the underlying electronic-structure calculations.
Geometric percolation of Ti vacancies in 1T-TiS2 monolayers triggers half-metallic ferromagnetism at xc ≈ 12.5%, creating a functional window of 11% < x < 15% with 100% spin-polarized transport.
References
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| First computed | 2026-05-20T00:03:13.515801Z |
|---|---|
| Builder | pith-number-builder-2026-05-17-v1 |
| Signature | Pith Ed25519
(pith-v1-2026-05) · public key |
| Schema | pith-number/v1.0 |
Canonical hash
6d9404dbe1726f8d9b3fbf8e9fc0671dc98a20ae9c17533e79e5d631abf6b873
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Verify this Pith Number yourself
curl -sH 'Accept: application/ld+json' https://pith.science/pith/NWKAJW7BOJXY3GZ7X6HJ7QDHDX \
| jq -c '.canonical_record' \
| python3 -c "import sys,json,hashlib; b=json.dumps(json.loads(sys.stdin.read()), sort_keys=True, separators=(',',':'), ensure_ascii=False).encode(); print(hashlib.sha256(b).hexdigest())"
# expect: 6d9404dbe1726f8d9b3fbf8e9fc0671dc98a20ae9c17533e79e5d631abf6b873
Canonical record JSON
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