Computational Modelling — A coronene-based semiconducting two-dimensional metal-organic framework with ferromagnetic behavior

3 measurement groups · 10 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

AB-stacked PTC-Fe DFT model · Model

AB-stacked multilayer model with several stacking shifts evaluated; final structural model has 25% X/Y shift.

Temperature: 0
Geometry: periodic AB-stacked model
Context: model system
Measurement source: Supplementary Methods · Modeling and electronic structure of PTC-Fe · Fig. 3c,d; Supplementary Fig. 12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
AB-stacked electronic character	AB stacking system exhibits a metallic character	—	—	Text Qualitative	4-5 · Electronic structure of PTC-Fe · Fig. 3c,d
near-Fermi orbital contributors	dominating states near Fermi level come from Fe-d and S-p orbitals	—	—	Text Qualitative	4 · Electronic structure of PTC-Fe · Supplementary Fig. 10
AB-stacked spin-up channel gap	~1 eV	1 eV	~	Text Approximate	4 · Electronic structure of PTC-Fe · Fig. 3d

single-layer PTC-Fe DFT model · Model

Single-layer PTC-Fe electronic structure; spin-up, spin-down and mixed spin considered.

Temperature: 0
Geometry: periodic single-layer model
Context: model system
Measurement source: Supplementary Methods · Modeling and electronic structure of PTC-Fe · Fig. 3a,b; Supplementary Figs. 10-11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
single-layer band gap	~0.2 eV	0.2 eV	~	Text Approximate	4 · Electronic structure of PTC-Fe · Fig. 3a,b
single-layer spin-up channel gap	~0.7 eV	0.7 eV	~	Text Approximate	4 · Electronic structure of PTC-Fe · Fig. 3b

AB-stacked PTC-Fe DFT model · Model

Nearest and next-nearest neighbour approximations; EFM and EAFM energies from DFT; Ising model used for Tc.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
simulated Curie temperature	~16 K	16 K	~	Text Approximate	7 · Discussion
magnetic exchange energy	Eex = 1.22 meV	0.00122 eV	—	Text Exact Reported	7 · Discussion
nearest-neighbour exchange J1	J1 = 2.7 meV	0.0027 eV	—	Text Exact Reported	Supplementary Methods · Simulation of Curie temperature
next-nearest-neighbour exchange J2	J2 = 2.7 meV	0.0027 eV	—	Text Exact Reported	Supplementary Methods · Simulation of Curie temperature
spin density localisation	magnetic moments are predominantly localised on iron atoms	—	—	Text Qualitative	7 · Discussion · Fig. 5c; Supplementary Fig. 16