Metal–organic frameworks represent the ultimate chemical platform on which to develop a
new generation of designer magnets. In contrast to the inorganic solids that have dominated …

The properties of transition metal compounds are largely determined by nontrivial interplay
of different degrees of freedom: charge, spin, lattice, and also orbital ones. Especially rich …

An overview of both experimental and theoretical results in the field of resonant scattering of
tunable soft and hard x-ray radiation is presented, with a main focus on the closely related …

Hollow multishelled structures (HoMSs), an emergent solid-state material family featuring
multiple shells separated by internal cavities, are gaining intensive interest in applications …

Recently, competing electronic instabilities, including superconductivity and density-wave-
like order, have been discovered in vanadium-based kagome metals A V3Sb5 (A= K, Rb …

DFT+ U provides a convenient, cost-effective correction for the self-interaction error (SIE)
that arises when describing correlated electronic states using conventional approximate …

The operation of lithium-ion batteries involves electron removal from and filling into the
redox orbitals of cathode materials, experimentally probing the orbital electron population …

We explore the electronic band structure of freestanding monolayers of chromium trihalides
Cr X 3, X= Cl, Br, I, within an advanced ab initio theoretical approach based on the use of …

Chromium trihalides (CrI3, CrBr3 and CrCl3) form a prominent family of isostructural
insulating layered materials in which ferromagnetic order has been observed down to the …

Catalysis is a quantum phenomenon enthalpically driven by electronic correlations with
many-particle effects in all of its branches, including electro-photo-catalysis and electron …