Junjie He

TL;DR: In this paper, the electronic and magnetic properties of single 3D transition-metal (TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using density functional theory (DFT).

TL;DR: In this paper, the electronic and magnetic properties of single 3D transition-metal (TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using first-principles calculations within the density functional framework.

TL;DR: Li et al. as discussed by the authors used density functional theory combined with the self-consistently determined Hubbard U approach (DFT+Uscf) to investigate the stability and magnetic structures of VCl3 and VI3 monolayers.

TL;DR: In this article, the magnetic properties of Mn2CT2 (T = F, Cl, OH, O, and H) MXenes are reported based on a computational investigation while other two dimensional Mn2C MXenes become non-magnetic upon symmetrical functionalization of their surfaces, the Mn2CF2 MXene functionalized with a functional group bearing formal charge −1 (F, Cl and OH) retains the ferromagnetic ground state upon functionalization.

TL;DR: The calculated large non-trivial gap, high Curie temperature and single-spin Dirac states reported herein for the NiCl3 monolayer led us to propose that this material gives a great promise for potential realization of a near-room temperature QAH effect and potential applications in spintronics.