Research paperComputational DFTTheoreticalPrediction of room-temperature two-dimensional π-electron half-metallic ferrimagnetsJ. Phillips, J. C. G. Henriques, J. Fernández-Rossier, A. T. CostaarXiv·2026·10.1021/acs.accounts.4c00557·arXiv:2602.17489AbstractWe propose a strategy to obtain conducting organic materials with fully spin-polarized Fermi surface, lying at a singular flat band, with antiferromagnetically coupled magnetic moments that reside in pi-orbitals of nanographenes. We consider a honeycomb crystal whose unit cell combines two different molecules with S = 1/2: an Aza-3-Triangulene, a molecule with orbital degeneracy, and a 2-Triangulene. The analyzed system is half-metallic with a ferrimagnetic order, presenting a zero net total magnetic moment per unit cell. We combine density functional theory calculations with a Hubbard model Hamiltonian to compute the magnetic interactions, the bands, the intrinsic Anomalous Hall effect, and the collective spin excitations.Read more
Undoped non-centrosymmetric triangulene crystal with a unit cell composed of [2]triangulene and [3]triangulene.2 propertiesSimulated[2,3]triangulene crystalStudied MaterialExpand
N-substituted triangulene crystal with Aza-3-Triangulene and [2]triangulene in the unit cell.9 propertiesSimulated[2,A3]triangulene crystalStudied MaterialExpand
P-substituted triangulene crystal.1 propertySimulatedP-doped [2,A3]triangulene crystalStudied MaterialExpand
B-substituted triangulene crystal.1 propertySimulatedB-doped [2,A3]triangulene crystalStudied MaterialExpand
Research paperComputational DFTTheoreticalPrediction of room-temperature two-dimensional π-electron half-metallic ferrimagnetsJ. Phillips, J. C. G. Henriques, J. Fernández-Rossier, A. T. CostaarXiv·2026·10.1021/acs.accounts.4c00557·arXiv:2602.17489AbstractWe propose a strategy to obtain conducting organic materials with fully spin-polarized Fermi surface, lying at a singular flat band, with antiferromagnetically coupled magnetic moments that reside in pi-orbitals of nanographenes. We consider a honeycomb crystal whose unit cell combines two different molecules with S = 1/2: an Aza-3-Triangulene, a molecule with orbital degeneracy, and a 2-Triangulene. The analyzed system is half-metallic with a ferrimagnetic order, presenting a zero net total magnetic moment per unit cell. We combine density functional theory calculations with a Hubbard model Hamiltonian to compute the magnetic interactions, the bands, the intrinsic Anomalous Hall effect, and the collective spin excitations.Read more
Undoped non-centrosymmetric triangulene crystal with a unit cell composed of [2]triangulene and [3]triangulene.2 propertiesSimulated[2,3]triangulene crystalStudied MaterialExpand
N-substituted triangulene crystal with Aza-3-Triangulene and [2]triangulene in the unit cell.9 propertiesSimulated[2,A3]triangulene crystalStudied MaterialExpand
P-substituted triangulene crystal.1 propertySimulatedP-doped [2,A3]triangulene crystalStudied MaterialExpand
B-substituted triangulene crystal.1 propertySimulatedB-doped [2,A3]triangulene crystalStudied MaterialExpand
Research paperComputational DFTTheoreticalPrediction of room-temperature two-dimensional π-electron half-metallic ferrimagnetsJ. Phillips, J. C. G. Henriques, J. Fernández-Rossier, A. T. CostaarXiv·2026·10.1021/acs.accounts.4c00557·arXiv:2602.17489AbstractWe propose a strategy to obtain conducting organic materials with fully spin-polarized Fermi surface, lying at a singular flat band, with antiferromagnetically coupled magnetic moments that reside in pi-orbitals of nanographenes. We consider a honeycomb crystal whose unit cell combines two different molecules with S = 1/2: an Aza-3-Triangulene, a molecule with orbital degeneracy, and a 2-Triangulene. The analyzed system is half-metallic with a ferrimagnetic order, presenting a zero net total magnetic moment per unit cell. We combine density functional theory calculations with a Hubbard model Hamiltonian to compute the magnetic interactions, the bands, the intrinsic Anomalous Hall effect, and the collective spin excitations.Read more
Undoped non-centrosymmetric triangulene crystal with a unit cell composed of [2]triangulene and [3]triangulene.2 propertiesSimulated[2,3]triangulene crystalStudied MaterialExpand
N-substituted triangulene crystal with Aza-3-Triangulene and [2]triangulene in the unit cell.9 propertiesSimulated[2,A3]triangulene crystalStudied MaterialExpand
P-substituted triangulene crystal.1 propertySimulatedP-doped [2,A3]triangulene crystalStudied MaterialExpand
B-substituted triangulene crystal.1 propertySimulatedB-doped [2,A3]triangulene crystalStudied MaterialExpand
Research paperComputational DFTTheoreticalPrediction of room-temperature two-dimensional π-electron half-metallic ferrimagnetsJ. Phillips, J. C. G. Henriques, J. Fernández-Rossier, A. T. CostaarXiv·2026·10.1021/acs.accounts.4c00557·arXiv:2602.17489AbstractWe propose a strategy to obtain conducting organic materials with fully spin-polarized Fermi surface, lying at a singular flat band, with antiferromagnetically coupled magnetic moments that reside in pi-orbitals of nanographenes. We consider a honeycomb crystal whose unit cell combines two different molecules with S = 1/2: an Aza-3-Triangulene, a molecule with orbital degeneracy, and a 2-Triangulene. The analyzed system is half-metallic with a ferrimagnetic order, presenting a zero net total magnetic moment per unit cell. We combine density functional theory calculations with a Hubbard model Hamiltonian to compute the magnetic interactions, the bands, the intrinsic Anomalous Hall effect, and the collective spin excitations.Read more
Undoped non-centrosymmetric triangulene crystal with a unit cell composed of [2]triangulene and [3]triangulene.2 propertiesSimulated[2,3]triangulene crystalStudied MaterialExpand
N-substituted triangulene crystal with Aza-3-Triangulene and [2]triangulene in the unit cell.9 propertiesSimulated[2,A3]triangulene crystalStudied MaterialExpand
P-substituted triangulene crystal.1 propertySimulatedP-doped [2,A3]triangulene crystalStudied MaterialExpand
B-substituted triangulene crystal.1 propertySimulatedB-doped [2,A3]triangulene crystalStudied MaterialExpand
