A honeycomb lattice of Aza-3-Triangulene and 2-Triangulene molecules is predicted to form a half-metallic ferrimagnet with fully spin-polarized flat-band conduction, zero net magnetization, and 50 meV exchange couplings for room-temperature stability.
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The work identifies two distinct topological phases in bond-alternating spin-1 nanographene chains and proposes two specific molecular candidates whose phases can be distinguished by inelastic electron tunneling spectroscopy.
Presents a multichannel active-space embedding framework coupling atomic multiplets to plane-wave photoelectrons in DFT/PAW for computing core-level spectra via time-domain autocorrelation, validated quantitatively on Ce N4,5 edges.
citing papers explorer
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Prediction of room-temperature two-dimensional $\pi$-electron half-metallic ferrimagnets
A honeycomb lattice of Aza-3-Triangulene and 2-Triangulene molecules is predicted to form a half-metallic ferrimagnet with fully spin-polarized flat-band conduction, zero net magnetization, and 50 meV exchange couplings for room-temperature stability.
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Two topological phases in exchange alternating spin-1 nanographene chains
The work identifies two distinct topological phases in bond-alternating spin-1 nanographene chains and proposes two specific molecular candidates whose phases can be distinguished by inelastic electron tunneling spectroscopy.
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Multichannel active-space embedding of atomic multiplets in plane-wave DFT/PAW for core-level spectroscopies
Presents a multichannel active-space embedding framework coupling atomic multiplets to plane-wave photoelectrons in DFT/PAW for computing core-level spectra via time-domain autocorrelation, validated quantitatively on Ce N4,5 edges.