The doping or the alteration of crystals with guest species to obtain desired properties has
long been a research frontier in materials science. However, the closely packed lattice …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

Abstract The Jahn–Teller effect, in which electronic configurations with energetically
degenerate orbitals induce lattice distortions to lift this degeneracy, has a key role in many …

The discovery of iron-based superconductors (FeSCs), with the highest transition
temperature (T c) up to 55 K, has attracted worldwide research efforts over the past ten …

Spin-crossover (SCO) is generally regarded as a spectacular molecular magnetism in 3d4–
3d7 metal complexes and holds great promise for various applications such as memory …

Topologically protected magnon surface states are highly desirable as an ideal platform to
engineer low-dissipation spintronics devices. However, theoretical prediction of topological …

NiPSe 3 is regarded as a bandwidth-controlled Mott insulator, distinct from the widely
studied Mott insulating magnetic graphene MPSe 3 (M= Mn and Fe) family. By employing …

The four-coordinate iron (II) phosphoraniminato complex PhB (MesIm) 3Fe− N PPh3
undergoes an S= 0 to S= 2 spin transition with TC= 81 K, as determined by variable …

Transition-metal oxyhydrides are of considerable current interest due to the unique features
of the hydride anion, most notably the absence of valence p orbitals. This feature …

Perovskite oxides can host various anion-vacancy orders, which greatly change their
properties, but the order pattern is still difficult to manipulate. Separately, lattice strain …