Prediction of room-temperature two-dimensional π-electron half-metallic ferrimagnets

J. Phillips; J. C. G. Henriques; J. Fernández-Rossier; A. T. Costa

doi:10.1021/acs.accounts.4c00557

Paper details

Research paper

Computational DFTTheoretical

Prediction of room-temperature two-dimensional π-electron half-metallic ferrimagnets

J. Phillips, J. C. G. Henriques, J. Fernández-Rossier, A. T. Costa

arXiv·2026·10.1021/acs.accounts.4c00557·arXiv:2602.17489

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

Undoped non-centrosymmetric triangulene crystal with a unit cell composed of [2]triangulene and [3]triangulene.

2 properties

Simulated[2,3]triangulene crystalStudied Material

N-substituted triangulene crystal with Aza-3-Triangulene and [2]triangulene in the unit cell.

9 properties

Simulated[2,A3]triangulene crystalStudied Material

P-substituted triangulene crystal.

1 property

SimulatedP-doped [2,A3]triangulene crystalStudied Material

B-substituted triangulene crystal.

1 property

SimulatedB-doped [2,A3]triangulene crystalStudied Material

Materials

[2,3]triangulene crystal

Studied Material

Also known as

non-centrosymmetric triangulene crystal[2,3]triangulene

studied material

[2,A3]triangulene crystal

Studied Material

Also known as

Why these are connected

Related documents with shared materials, methods, properties, or citations.

Prediction of room-temperature two-dimensional π-electron half-metallic ferrimagnets | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Energy Difference	AFM lower than FM	59meV	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Total Spin	Sz	0	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Energy Difference	AFM lower than FM	81meV	P-doped [2,A3]triangulene crystal	P-substituted triangulene crystal.	—
Energy Difference	AFM lower than FM	46meV	B-doped [2,A3]triangulene crystal	B-substituted triangulene crystal.	—
Chern Number	valence band	1	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Chern Number	conduction band	-1	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Hall Conductivity	quantized Hall conductivity	e2/h	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Temperature	temperature	0.03K	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Soc Parameter	lambda_SOC	45µeV	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Total Spin	Sz	0.96	[2,3]triangulene crystal	Undoped non-centrosymmetric triangulene crystal with a unit	—
Total Spin	Sz	-0.47	[2,3]triangulene crystal	Undoped non-centrosymmetric triangulene crystal with a unit	—
Total Spin	Sz	0.39	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Total Spin	Sz	-0.39	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—

Properties

Type	Label	Value	Material	Sample	Source
Energy Difference	AFM lower than FM	59meV	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Total Spin	Sz	0	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Energy Difference	AFM lower than FM	81meV	P-doped [2,A3]triangulene crystal	P-substituted triangulene crystal.	—
Energy Difference	AFM lower than FM	46meV	B-doped [2,A3]triangulene crystal	B-substituted triangulene crystal.	—
Chern Number	valence band	1	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Chern Number	conduction band	-1	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Hall Conductivity	quantized Hall conductivity	e2/h	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Temperature	temperature	0.03K	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Soc Parameter	lambda_SOC	45µeV	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Total Spin	Sz	0.96	[2,3]triangulene crystal	Undoped non-centrosymmetric triangulene crystal with a unit	—
Total Spin	Sz	-0.47	[2,3]triangulene crystal	Undoped non-centrosymmetric triangulene crystal with a unit	—
Total Spin	Sz	0.39	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Total Spin	Sz	-0.39	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—

Properties

Type	Label	Value	Material	Sample	Source
Energy Difference	AFM lower than FM	59meV	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Total Spin	Sz	0	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Energy Difference	AFM lower than FM	81meV	P-doped [2,A3]triangulene crystal	P-substituted triangulene crystal.	—
Energy Difference	AFM lower than FM	46meV	B-doped [2,A3]triangulene crystal	B-substituted triangulene crystal.	—
Chern Number	valence band	1	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Chern Number	conduction band	-1	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Hall Conductivity	quantized Hall conductivity	e2/h	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Temperature	temperature	0.03K	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Soc Parameter	lambda_SOC	45µeV	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Total Spin	Sz	0.96	[2,3]triangulene crystal	Undoped non-centrosymmetric triangulene crystal with a unit	—
Total Spin	Sz	-0.47	[2,3]triangulene crystal	Undoped non-centrosymmetric triangulene crystal with a unit	—
Total Spin	Sz	0.39	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Total Spin	Sz	-0.39	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—

Properties

Type	Label	Value	Material	Sample	Source
Energy Difference	AFM lower than FM	59meV	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Total Spin	Sz	0	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Energy Difference	AFM lower than FM	81meV	P-doped [2,A3]triangulene crystal	P-substituted triangulene crystal.	—
Energy Difference	AFM lower than FM	46meV	B-doped [2,A3]triangulene crystal	B-substituted triangulene crystal.	—
Chern Number	valence band	1	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Chern Number	conduction band	-1	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Hall Conductivity	quantized Hall conductivity	e2/h	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Temperature	temperature	0.03K	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Soc Parameter	lambda_SOC	45µeV	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Total Spin	Sz	0.96	[2,3]triangulene crystal	Undoped non-centrosymmetric triangulene crystal with a unit	—
Total Spin	Sz	-0.47	[2,3]triangulene crystal	Undoped non-centrosymmetric triangulene crystal with a unit	—
Total Spin	Sz	0.39	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—
Total Spin	Sz	-0.39	[2,A3]triangulene crystal	N-substituted triangulene crystal with Aza-3-Triangulene and	—

Prediction of room-temperature two-dimensional π-electron half-metallic ferrimagnets

Samples

Undoped non-centrosymmetric triangulene crystal with a unit cell composed of [2]triangulene and [3]triangulene.

N-substituted triangulene crystal with Aza-3-Triangulene and [2]triangulene in the unit cell.

P-substituted triangulene crystal.

B-substituted triangulene crystal.

Materials

Why these are connected

Prediction of room-temperature two-dimensional π-electron half-metallic ferrimagnets

Samples

Undoped non-centrosymmetric triangulene crystal with a unit cell composed of [2]triangulene and [3]triangulene.

N-substituted triangulene crystal with Aza-3-Triangulene and [2]triangulene in the unit cell.

P-substituted triangulene crystal.

B-substituted triangulene crystal.

Materials

Why these are connected

Prediction of room-temperature two-dimensional π-electron half-metallic ferrimagnets

Samples

Undoped non-centrosymmetric triangulene crystal with a unit cell composed of [2]triangulene and [3]triangulene.

N-substituted triangulene crystal with Aza-3-Triangulene and [2]triangulene in the unit cell.

P-substituted triangulene crystal.

B-substituted triangulene crystal.

Materials

Why these are connected

Prediction of room-temperature two-dimensional π-electron half-metallic ferrimagnets

Samples

Undoped non-centrosymmetric triangulene crystal with a unit cell composed of [2]triangulene and [3]triangulene.

N-substituted triangulene crystal with Aza-3-Triangulene and [2]triangulene in the unit cell.

P-substituted triangulene crystal.

B-substituted triangulene crystal.

Materials

Why these are connected

Prediction of room-temperature two-dimensional π-electron half-metallic ferrimagnets

Samples

Undoped non-centrosymmetric triangulene crystal with a unit cell composed of [2]triangulene and [3]triangulene.

N-substituted triangulene crystal with Aza-3-Triangulene and [2]triangulene in the unit cell.

P-substituted triangulene crystal.

B-substituted triangulene crystal.

Materials

Why these are connected

Prediction of room-temperature two-dimensional π-electron half-metallic ferrimagnets

Samples

Undoped non-centrosymmetric triangulene crystal with a unit cell composed of [2]triangulene and [3]triangulene.

N-substituted triangulene crystal with Aza-3-Triangulene and [2]triangulene in the unit cell.

P-substituted triangulene crystal.

B-substituted triangulene crystal.

Materials

Why these are connected

Prediction of room-temperature two-dimensional π-electron half-metallic ferrimagnets

Samples

Undoped non-centrosymmetric triangulene crystal with a unit cell composed of [2]triangulene and [3]triangulene.

N-substituted triangulene crystal with Aza-3-Triangulene and [2]triangulene in the unit cell.

P-substituted triangulene crystal.

B-substituted triangulene crystal.

Materials

Why these are connected

Prediction of room-temperature two-dimensional π-electron half-metallic ferrimagnets

Samples

Undoped non-centrosymmetric triangulene crystal with a unit cell composed of [2]triangulene and [3]triangulene.

N-substituted triangulene crystal with Aza-3-Triangulene and [2]triangulene in the unit cell.

P-substituted triangulene crystal.

B-substituted triangulene crystal.

Materials

Why these are connected

Properties

Simulations

Properties

Simulations

Properties

Simulations

Properties

Simulations