D. E. Ellis
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View article: First principles calculations on the magnetic state of the mixed valence cobalt ludwigite
First principles calculations on the magnetic state of the mixed valence cobalt ludwigite Open
Density functional non-collinear spin calculations are carried out on the mixed valence ludwigite Co3O2BO3 to determine the low temperature magnetic order of this material. Low spin is found in tri-valent cobalt, whose consequence is to pr…
View article: Low lying magnetic states of the mixed valence cobalt ludwigite
Low lying magnetic states of the mixed valence cobalt ludwigite Open
There are two interpretations offered for the different structural and magnetic properties of the mixed valence homo-metallic ludwigites, Co3O2BO3 and Fe3O2BO3. One of them associates the physical behavior to charge ordering processes amon…
View article: Crystal Structure of Electroceramics
Crystal Structure of Electroceramics Open
Electrical, optical, ionic and magnetic properties of ceramics are primarily dictated by their crystal structure. They can be improved by introducing impurities, creating long range order/short range order/disorder, engineering defects and…
View article: Structure Sensitivity of Acrolein Hydrogenation by Platinum Nanoparticles on Ba<sub><i>x</i></sub>Sr<sub>1−<i>x</i></sub>TiO<sub>3</sub> Nanocuboids
Structure Sensitivity of Acrolein Hydrogenation by Platinum Nanoparticles on Ba<sub><i>x</i></sub>Sr<sub>1−<i>x</i></sub>TiO<sub>3</sub> Nanocuboids Open
The structure sensitivity of Pt nanoparticles (Pt N ) for gas‐phase acrolein (AC) hydrogenation was probed for Pt N on Ba x Sr 1− x TiO 3 nanocuboid supports with (0 0 1) facets in a combined theoretical and experimental study. The in situ…
View article: Site Identity and Importance in Cosubstituted Bixbyite In2O3
Site Identity and Importance in Cosubstituted Bixbyite In2O3 Open
The bixbyite structure of In2O3 has two nonequivalent, 6-coordinate cation sites and, when Sn is doped into In2O3, the Sn prefers the “b-site” and produces a highly conductive material. When divalent/tetravalent cation pairs are cosubstitu…
View article: Site Dependency of the High Conductivity of Ga<sub>2</sub>In<sub>6</sub>Sn<sub>2</sub>O<sub>16</sub>: The Role of the 7-Coordinate Site
Site Dependency of the High Conductivity of Ga<sub>2</sub>In<sub>6</sub>Sn<sub>2</sub>O<sub>16</sub>: The Role of the 7-Coordinate Site Open
In 6-coordinated cation sites, we find that it is the fundamental building block of the most effective transparent conducting oxides. Ga2In6SnO16, however, maintains 4-, 6-, 7-, and 8-coordinated cation sites and still exhibits desirable t…
View article: RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials Open
A new software package, RASPA, for simulating adsorption and diffusion of molecules in flexible nanoporous materials is presented. The code implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo (MC) in va…