The characterization of complex materials in terms of their structure, electronic, magnetic,
vibrational, thermodynamic or other physical and chemical properties is often a challenging …

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 …

We investigate the electronic and structural properties of CuO, which shows significant
deviations from the trends obeyed by other transition-metal monoxides. Using an extended …

The exceptional ability of carbon to form sp 2 and sp 3 bonding states leads to a great
structural and chemical diversity of carbon-bearing phases at nonambient conditions. Here …

The high‐pressure/high‐temperature equation of state (EOS) of synthetic 13% Fe‐bearing
bridgmanite (Mg silicate perovskite) is measured using powder X‐ray diffraction in a laser …

The performance of metal oxides as redox materials is limited by their oxygen conductivity
and thermochemical stability. Predicting these properties from the electronic structure can …

Fe and Al are two of the most important rock-forming elements other than Mg, Si, and O.
Their presence in the lower mantle's most abundant minerals, MgSiO 3 bridgmanite, MgSiO …

The thermodynamic properties of (Mg0. 9375Fe2+ 0.0625) SiO3 perovskite have been
investigated at the pressure and temperature conditions of the lower mantle by first …

We combine density functional theory (DFT) within the local density approximation (LDA),
the quasiharmonic approximation (QHA), and a model vibrational density of states (VDoS) to …

Perovskite-type barium-strontium-cobalt-ferrite (BSCF) is a potentially significant material in
the development of electrodes for solid oxide fuel cells and electrolysis cells, primarily …