First-principles calculations of two-dimensionalmagnetic materials

Room-temperature magnetism in two-dimensional metal–organic frameworks enabled by electrostatic gating

“…And the spins on metal ions and organic ligands align in opposite directions, indicating the antiferromagnetic coupling between them. Since the distance between two nearest-neighbor Mn ions is 10.86 Å, the direct Coulomb exchange 48 is impossible. Because the three unpaired d-electrons are localized on d xz /d yz and d z 2 orbitals of Mn ions (Fig.…”

“…And the spins on metal ions and organic ligands align in opposite directions, indicating the antiferromagnetic coupling between them. Since the distance between two nearest-neighbor Mn ions is 10.86 Å, the direct Coulomb exchange 48 Hund's coupling between p x and p z of O, enables the superexchange coupling between two d z 2 orbitals of Mn ions. As such, the ferromagnetic interaction between metal ions will be affected signicantly by the transition matrix element t dp , whose magnitude can be illustrated by the degree of pd conjugation.…”

Orbital-Ordering Driven Simultaneous Tunability of Magnetism and Electric Polarization in Strained Monolayer VCl3

“…Two-dimensional (2D) magnetic materials have recently garnered substantial attention because of their promising applications in spintronics, [1][2][3][4] including magnetic logical devices, [5][6][7] storage, [8] and sensors. [9] The discovery of the first monolayer ferromagnetic (FM) CrI3 in 2017 [7] has paved the way for continuous experimental confirmations of monolayer magnets, such as Fe3GeTe2, [10] CrOCl, [11] CrSBr, [12,13] CrTe2, [14] and CrSe2, [15] substantially augmenting the diversity of available 2D magnets.…”