Computational Modelling — Porous lanthanide metal–organic frameworks with metallic conductivity

2 measurement groups · 6 results

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

La1.5HOTP DFT model · Model

High-temperature crystal structure model; optimized then single-point k-grid 2x2x4 for EBS/DOS

Temperature: not applicable
Atmosphere: not applicable
Geometry: periodic model
Context: model of pristine framework
Measurement source: p005 · Density functional theory calculations · Fig. 2A/Fig. S10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
La1.5HOTP flat-direction band gap annotation	1.2 eV	—	—	Figure Axis Approximate	p003 · Fig. 2A
La1.5HOTP calculated metallic character	bands crossing Fermi level along A-Gamma	—	—	Caption Qualitative	p003 · Fig. 2 caption
La1.5HOTP optimized c parameter	reduction from 6.14 A to 5.76 A	—	—	Text Exact Reported	p005 · Density functional theory calculations

Nd1.5HOTP DFT model · Model

High-temperature crystal structure model; FM order; EBS/DOS calculations

Temperature: not applicable
Atmosphere: not applicable
Geometry: periodic model
Context: model of pristine framework
Measurement source: p005-p006 · Density functional theory calculations · Fig. 2B/Fig. S10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Nd1.5HOTP flat-direction band gap annotation	0.56 eV	—	—	Figure Axis Approximate	p003 · Fig. 2B
Nd1.5HOTP calculated metallic character	bands crossing Fermi level along A-Gamma	—	—	Caption Qualitative	p003 · Fig. 2 caption
Nd1.5HOTP optimized c parameter	reduction from 6.05 A to 5.75 A	—	—	Text Exact Reported	p005 · Density functional theory calculations