Conspectus The crystal structure prediction (CSP) has emerged in recent years as a major
theme in research across many scientific disciplines in physics, chemistry, materials science …

The metal–insulator transition driven by electronic correlations is one of the most
fundamental concepts in condensed matter. In mixed-valence compounds, this transition is …

We compute the electronic structure, spin and charge state of Fe ions, and the structural
phase stability of paramagnetic CaFeO 3 under pressure using a fully self-consistent in …

The field of polyhalogen chemistry, specifically polyhalogen anions (polyhalides), is rapidly
evolving. Here, we present the synthesis of three sodium halides with unpredicted chemical …

Iron-bearing oxides undergo a series of pressure-induced electronic, spin, and structural
transitions that can cause seismic anomalies and dynamic instabilities in Earth's mantle and …

Goethite, α‐FeOOH, is a major phase among oxidized iron species, commonly called rust.
We studied the behavior of iron (III) oxyhydroxide up to 81 GPa and 2100 K using in situ …

Magnetite, Fe3O4, is the oldest known magnetic mineral and archetypal mixed-valence
oxide. Despite its recognized role in deep Earth processes, the behavior of magnetite at …

We explore the interplay of electron-electron correlations and surface effects in the
prototypical correlated insulating material, NiO. In particular, we compute the electronic …

Abstract Properties of iron oxides at the extreme conditions are of essential importance in
condensed matter physics and Geophysics. The recent discovery of a new type of iron oxide …

Charge and orbital ordering, magnetic state, and exchange couplings in quasi-one-
dimensional vanadate V6O13, a potential cathode material for Li-ion batteries, are …