The aim of this review article is to assess the descriptive capabilities of the Hubbard‐rooted
LDA+ U method and to clarify the conditions under which it can be expected to be most …

Oxygen thermobarometry measurements on spinel peridotite rocks indicate that the oxygen
fugacity at the top of the upper mantle falls within±2 log units of the fayalite-magnetite-quartz …

Thermodynamics is a science concerning the state of a system, whether it is stable,
metastable, or unstable, when interacting with its surroundings. The combined law of …

We have critically reviewed and discussed currently available information regarding the spin
and valence states of iron in lower mantle minerals and the associated effects of the spin …

A melt has greater volume than a silicate solid of the same composition. But this difference
diminishes at high pressure, and the possibility that a melt sufficiently enriched in the heavy …

Phase transitions and the chemical composition of minerals in Earth's interior influence
geophysical interpretations of its deep structure and dynamics. A pressure-induced spin …

Electrical conductivity structures of the Earth's mantle estimated from the magnetotelluric and
geomagnetic deep sounding methods generally show increase of conductivity from 10− 4 …

In this paper we introduce a generalization of the popular DFT+ U method based on the
extended Hubbard model that includes on-site and inter-site electronic interactions. The …

Investigating electronic structure and excitations under extreme conditions gives access to a
rich variety of phenomena. High pressure typically induces behavior such as magnetic …

Using density functional theory plus Hubbard U calculations, we show that the ground state
of (Mg, Fe)(Si, Fe) O 3 perovskite, the major mineral phase in Earth's lower mantle, has high …