Theoretical approaches to structure and spectroscopy of earth materials
S Jahn, PM Kowalski - Reviews in Mineralogy and …, 2014 - pubs.geoscienceworld.org
The characterization of complex materials in terms of their structure, electronic, magnetic,
vibrational, thermodynamic or other physical and chemical properties is often a challenging …
vibrational, thermodynamic or other physical and chemical properties is often a challenging …
Spin-State Crossover and Hyperfine Interactions of Ferric Iron in Perovskite
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 …
of (Mg, Fe)(Si, Fe) O 3 perovskite, the major mineral phase in Earth's lower mantle, has high …
First-principles study of electronic and structural properties of CuO
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 …
deviations from the trends obeyed by other transition-metal monoxides. Using an extended …
Raman spectroscopy and x-ray diffraction of at lower mantle pressures
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 …
structural and chemical diversity of carbon-bearing phases at nonambient conditions. Here …
The thermal equation of state of (Mg, Fe)SiO3 bridgmanite (perovskite) and implications for lower mantle structures
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 …
bridgmanite (Mg silicate perovskite) is measured using powder X‐ray diffraction in a laser …
Design Principles for Metal Oxide Redox Materials for Solar‐Driven Isothermal Fuel Production
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 …
and thermochemical stability. Predicting these properties from the electronic structure can …
Thermodynamic properties of (Mg,Fe2+)SiO3 perovskite at the lower-mantle pressures and temperatures: an internally consistent LSDA+U study
A Metsue, T Tsuchiya - Geophysical Journal International, 2012 - academic.oup.com
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 …
investigated at the pressure and temperature conditions of the lower mantle by first …
Electron doping of a double-perovskite flat-band system
Electronic structure calculations indicate that the Sr2FeSbO6 double perovskite has a flat-
band set just above the Fermi level that includes contributions from ordinary subbands with …
band set just above the Fermi level that includes contributions from ordinary subbands with …
High-pressure, temperature elasticity of Fe-and Al-bearing MgSiO3: Implications for the Earth's lower mantle
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 …
Their presence in the lower mantle's most abundant minerals, MgSiO 3 bridgmanite, MgSiO …
First principles calculations of oxygen vacancy formation in barium-strontium-cobalt-ferrite
C Zhang, PD Bristowe - RSC advances, 2013 - pubs.rsc.org
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 …
the development of electrodes for solid oxide fuel cells and electrolysis cells, primarily …