Prediction of Metal-Free Stoner and Mott-Hubbard Magnetism in Triangulene-Based Two-Dimensional Polymers
We predicted, for the first time, the emergence of Stoner-ferromagnetic half-metals, as well as antiferromagnetic Mott-Hubbard insulators in metal-free 2D polymers.
Oct 2, 2024
Magnetic Coupling Control in Triangulene Dimers
We present an effective approach to control the magnetic couplings in triangulene dimers. We investigated 24 triangulene dimers and achieved unprecedented strong J values up to -144 meV. Many of our predictions have been experimentally verified. We show the first example of ferromagnetic triangulene dimers that is beyond Lieb's theorem's predictive power.
Aug 23, 2023
Predicting Magnetic Coupling and Spin-Polarization Energy in Triangulene Analogues
We developed a benchmark dataset comprising 25 magnetic systems with nonlocal spin densities, including triangulene monomers, dimers, and their analogues. This work highlighted the importance of the choice of DFT functional.
Jun 1, 2023
Suppressing the Excitonic Effect in Covalent Organic Frameworks for Metal-Free Hydrogen Generation
Jun 22, 2022
Metal-Free Magnetism in Chemically Doped Covalent Organic Frameworks
May 18, 2020