Abstract Despite serious effort, the nature of magnetic interactions and role electron-correlation effects in two-dimensional (2D) van der Waals materials remains elusive. Using CrI 3 as a model system, we show that calculated electronic structure including nonlocal electron correlations yields spin excitations consistent with inelastic neutron-scattering measurements. Remarkably, this approach...

We investigated the ground state of monolayer 1T-XCl$_{2}$ (X: Fe, Co, and Ni) using generalized Bloch theorem, which can generate ferromagnetic, spiral, antiferromagnetic states. Each was represented by a unique spiral vector that arranges magnetic moment atom in primitive unit cell. found ferromagnetic for FeCl$_{2}$ NiCl$_{2}$ while appears CoCl$_{2}$. also showed depends sensitively on latt...

It is shown that the layered antiferromagnetic order in stoechiometric LaMnO3 cannot be understood purely from electronic interactions. On the contrary, it mainly results from strong cooperative Jahn-Teller deformation. Those involve a compression of the Mn−O octahedron along the c−axis (mode Q3 < 0), while alternate Jahn-Teller deformations occur in the ab−plane (mode Q2). These deformations s...

Aiming to clarify the mechanisms governing interlayer magnetic coupling, we have investigated stacking energy and magnetism of bilayer CrBr3 systemically. The ground states with different R-type H-type orders are established, which found be in good agreement recent experiments [ Science 2019, 366, 983]. Further analyses indicate that is mainly determined by Coulomb interaction between nearest-n...

Using magneto-optical Faraday and Kerr measurements, we investigate the magnetic properties of a thick $\mathrm{Bi}$-substituted gadolinium iron garnet film over broad range wavelengths (250--850 nm) temperatures (150--300 K), including magnetization compensation point, ${T}_{M}$. We observe an exchange-bias-like effect in vicinity By slightly changing sample temperature, can precisely tune bia...

Photoinduced electron transfer plays key roles in many areas of chemistry. Superexchange is an effective model to rationalize photoinduced electron transfer, particularly when molecular bridges between donor and acceptor subunits are present. In this tutorial review we discuss, within a superexchange framework, the complex role played by the bridge, with an emphasis on differences between therm...

The mechanism and dynamics of charge separation and charge recombination in synthetic DNA hairpins possessing a stilbenedicarboxamide linker and a single guanine-cytosine base pair have been reinvestigated. The combination of femtosecond broad-band pump probe spectroscopy, nanosecond transient absorption experiments, and picosecond fluorescence decay measurements permits analysis of the formati...