Computational Modelling — A Route to Two-Dimensional Room-Temperature Organometallic Multiferroics: The Marriage of d-p Spin Coupling and Structural Inversion Symmetry Breaking

10 measurement groups · 27 results

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

Spin-polarised DFT total-energy comparison, magnetic anisotropy calculation, and Monte Carlo Heisenberg simulation

Density functional theory

Cr(1,2-oxazine)2 periodic monolayer/square-MOF model · Model

FiM and FM states compared by PBE+U and HSE06; exchange parameter derived from FM-FiM energy difference; Curie temperature from Monte Carlo specific-heat peak.

Temperature: 0 to 1000
Atmosphere: periodic computational model
Geometry: 2D periodic MOF model
Context: pristine model framework
Measurement source: article p3464 · Results and discussion · Figure 3; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FM-to-FiM relative energy, PBE+U	1.109 eV per unit cell	—	—	SI Table Exact Reported	SI p11 · Table S1 · Table S1
nearest exchange parameter J, PBE+U	-0.069 eV	—	—	SI Table Exact Reported	SI p11 · Table S1 · Table S1
out-of-plane magnetic anisotropy energy	0.235 meV/Cr	—	—	Text Exact Reported	article p3464 · Results and discussion
Curie temperature from HSE06-derived exchange parameters	295.0 K	—	—	Caption Exact Reported	SI p8 · Figure S7 caption · Figure S7
Curie temperature from PBE+U-derived Monte Carlo	306.1 K	—	—	Text Exact Reported	article p3464 · Results and discussion · Figure 3c

VASP DFT; PBE-GGA; GGA+U for Cr 3d; DFT-D3(BJ); PAW; HSE06 for electronic structure; PHONOPY; AIMD; CINEB; PASP Monte Carlo

Density functional theory Molecular dynamics

Cr(1,2-oxazine)2 periodic monolayer/square-MOF model · Model

U = 3 eV and J = 1 eV for Cr 3d; 20 Angstrom vacuum; 520 eV plane-wave cutoff; convergence 1e-6 eV and 0.01 eV/Angstrom; 6x6x1 k-mesh; AIMD 8 ps with 1 fs timestep in 2x2x1 supercell; MC on 24x24x1 grid.

Atmosphere: periodic computational model with vacuum spacing
Geometry: 2D periodic MOF model
Context: pristine model framework
Measurement source: SI p2 · Computational methods

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

DFT relative phase-energy comparison and CINEB polarisation switching-barrier calculation

Density functional theory

Cr(1,2-oxazine)2 periodic monolayer/square-MOF model · Model

FE, interchain AFE and intrachain AFE phases compared; CINEB pathway SI-S1-S2-S3-SII evaluated.

Atmosphere: periodic computational model
Geometry: 2D periodic MOF model
Context: pristine model framework
Measurement source: article p3465 · Results and discussion · Figure 4; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
relative energy of FE phaseMarked as a best value within this paper	EFE = 0 eV	—	—	SI Table Exact Reported	SI p12 · Table S2 · Table S2
net out-of-plane ferroelectric polarizationMarked as a best value within this paper	4.24 pC/m	—	—	Text Exact Reported	article p3465 · Results and discussion · Figure 4
polarisation switching barrierMarked as a best value within this paper	approximately 0.18 eV	—	approximate	Text Approximate	article p3466 · Results and discussion · Figure 4b

PHONOPY phonon spectrum and AIMD thermal-stability simulation

Molecular dynamics

Cr(1,2-oxazine)2 periodic monolayer/square-MOF model · Model

Phonon spectrum; AIMD simulation over 8 ps with 1 fs timestep; stable snapshot at 400 K and unstable snapshot at 500 K.

Temperature: 400; 500
Atmosphere: periodic NVT AIMD model
Geometry: 2x2x1 supercell
Context: pristine model framework
Measurement source: article p3463 · Results and discussion · Figure 2b,c

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
highest reported stable AIMD temperature	stable at 400 K; onset of instability at 500 K	—	—	Text Exact Reported	article p3463 · Results and discussion · Figure 2c; Figure S6

Spin-polarised DFT total-energy comparison, magnetic anisotropy calculation, and Monte Carlo Heisenberg simulation

Density functional theory

Cr(1,2,3,4-trazine)2 periodic monolayer/square-MOF model · Model

FiM and FM states compared by PBE+U and HSE06; exchange parameter derived from FM-FiM energy difference; Curie temperature from Monte Carlo specific-heat peak.

Temperature: 0 to 1000
Atmosphere: periodic computational model
Geometry: 2D periodic MOF model
Context: pristine model framework
Measurement source: article p3464 · Results and discussion · Figure 3; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FM-to-FiM relative energy, PBE+U	1.795 eV per unit cell	—	—	SI Table Exact Reported	SI p11 · Table S1 · Table S1
nearest exchange parameter J, PBE+U	-0.112 eV	—	—	SI Table Exact Reported	SI p11 · Table S1 · Table S1
out-of-plane magnetic anisotropy energyMarked as a best value within this paper	0.260 meV/Cr	—	—	Text Exact Reported	article p3464 · Results and discussion
Curie temperature from HSE06-derived exchange parametersMarked as a best value within this paper	495.5 K	—	—	Caption Exact Reported	SI p8 · Figure S7 caption · Figure S7
Curie temperature from PBE+U-derived Monte CarloMarked as a best value within this paper	495.4 K	—	—	Text Exact Reported	article p3464 · Results and discussion · Figure 3c

DFT relative phase-energy comparison and CINEB polarisation switching-barrier calculation

Density functional theory

Cr(1,2,3,4-trazine)2 periodic monolayer/square-MOF model · Model

FE, interchain AFE and intrachain AFE phases compared; CINEB pathway SI'-S1'-S2'-S3'-SII' evaluated.

Atmosphere: periodic computational model
Geometry: 2D periodic MOF model
Context: pristine model framework
Measurement source: article p3465-p3466 · Results and discussion · Figure S11; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
relative energy of AFE1 phaseMarked as a best value within this paper	EAFE1 = 0 eV	—	—	SI Table Exact Reported	SI p12 · Table S2 · Table S2
net antiferroelectric polarization	0 pC/m	—	—	Text Exact Reported	article p3465 · Results and discussion · Figure S11
polarisation switching barrier	approximately 0.28 eV	—	approximate	Text Approximate	article p3466 · Results and discussion · Figure S11b

PHONOPY phonon spectrum and AIMD thermal-stability simulation

Molecular dynamics

Cr(1,2,3,4-trazine)2 periodic monolayer/square-MOF model · Model

Phonon spectrum; AIMD simulation over 8 ps with 1 fs timestep; stable snapshot at 800 K and unstable snapshot at 900 K.

Temperature: 800; 900
Atmosphere: periodic NVT AIMD model
Geometry: 2x2x1 supercell
Context: pristine model framework
Measurement source: article p3463 · Results and discussion · Figure S5; Figure S6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
highest reported stable AIMD temperature	stability up to 800 K; instability at 900 K	—	—	Text Exact Reported	article p3463 · Results and discussion · Figure S6

Spin-polarised DFT total-energy comparison, magnetic anisotropy calculation, and Monte Carlo Heisenberg simulation

Density functional theory

Cr(1,2,4-triazine)2 periodic monolayer/square-MOF model · Model

FiM and FM states compared by PBE+U and HSE06; exchange parameter derived from FM-FiM energy difference; Curie temperature from Monte Carlo specific-heat peak.

Temperature: 0 to 1000
Atmosphere: periodic computational model
Geometry: 2D periodic MOF model
Context: pristine model framework
Measurement source: article p3464 · Results and discussion · Figure 3; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FM-to-FiM relative energy, PBE+U	1.722 eV per unit cell	—	—	SI Table Exact Reported	SI p11 · Table S1 · Table S1
nearest exchange parameter J, PBE+U	-0.108 eV	—	—	SI Table Exact Reported	SI p11 · Table S1 · Table S1
out-of-plane magnetic anisotropy energyMarked as a best value within this paper	0.260 meV/Cr	—	—	Text Exact Reported	article p3464 · Results and discussion
Curie temperature from HSE06-derived exchange parameters	463.8 K	—	—	Caption Exact Reported	SI p8 · Figure S7 caption · Figure S7
Curie temperature from PBE+U-derived Monte Carlo	453.3 K	—	—	Text Exact Reported	article p3464 · Results and discussion · Figure 3c

DFT relative phase-energy comparison and CINEB polarisation switching-barrier calculation

Density functional theory

Cr(1,2,4-triazine)2 periodic monolayer/square-MOF model · Model

FE, interchain AFE and intrachain AFE phases compared; CINEB pathway SI'-S1'-S2'-S3'-SII' evaluated.

Atmosphere: periodic computational model
Geometry: 2D periodic MOF model
Context: pristine model framework
Measurement source: article p3465-p3466 · Results and discussion · Figure S10; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
relative energy of AFE1 phaseMarked as a best value within this paper	EAFE1 = 0 eV	—	—	SI Table Exact Reported	SI p12 · Table S2 · Table S2
net antiferroelectric polarization	0 pC/m	—	—	Text Exact Reported	article p3465 · Results and discussion · Figure S10
polarisation switching barrier	approximately 0.31 eV	—	approximate	Text Approximate	article p3466 · Results and discussion · Figure S10b

PHONOPY phonon spectrum and AIMD thermal-stability simulation

Molecular dynamics

Cr(1,2,4-triazine)2 periodic monolayer/square-MOF model · Model

Phonon spectrum; AIMD simulation over 8 ps with 1 fs timestep; stable snapshot at 1100 K and unstable snapshot at 1200 K.

Temperature: 1100; 1200
Atmosphere: periodic NVT AIMD model
Geometry: 2x2x1 supercell
Context: pristine model framework
Measurement source: article p3463 · Results and discussion · Figure S5; Figure S6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
highest reported stable AIMD temperatureMarked as a best value within this paper	thermal stability up to 1100 K; breaking at 1200 K	—	—	Text Exact Reported	article p3463 · Results and discussion · Figure S6