| 1. |
- Grigoriev, Anton, et al.
(författare)
-
Electron transport in stretched monoatomic gold wires
- 2006
-
Ingår i: Physical Review Letters. - : American Physical Society. - 0031-9007 .- 1079-7114. ; 97, s. 236807-
-
Tidskriftsartikel (refereegranskat)abstract
- The conductance of monoatomic gold wires containing 3-7 gold atoms has been obtained from ab initio calculations. The transmission is found to vary significantly depending on the wire stretching and the number of incorporated atoms. Such oscillations are determined by the electronic structure of the one-dimensional (1D) part of the wire between the contacts. Our results indicate that the conductivity of 1D wires can be suppressed without breaking the contact.
|
|
| 2. |
- Belonoshko, Anatoly, et al.
(författare)
-
Xenon melting: Density functional theory versus diamond anvil cell experiments
- 2006
-
Ingår i: Physical Review B Condensed Matter. - : American Physical Society. - 0163-1829 .- 1095-3795. ; 74:5, s. 054114-
-
Tidskriftsartikel (refereegranskat)abstract
- We performed two-phase ab initio density functional theory based molecular dynamics simulations of Xe melting and demonstrated that, contrary to claims in the recent literature, the pressure dependence of the Xe melting curve is consistent with the corresponding-states theory as well as with the melting curve obtained earlier from classical molecular dynamics with a Xe pair potential. While at low pressure the calculated melting curve is in perfect agreement with reliable experiments, our calculated melting temperatures at higher pressures are inconsistent with those from the most recent diamond anvil cell experiment. We discuss a possible explanation for this inconsistency.
|
|
| 3. |
- Andersson, David A., et al.
(författare)
-
Optimization of ionic conductivity in doped ceria
- 2006
-
Ingår i: Proceedings of the National Academy of Sciences of the United States of America. - : Proceedings of the National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 103:10, s. 3518-3521
-
Tidskriftsartikel (refereegranskat)abstract
- Oxides with the cubic fluorite structure, e.g., ceria (CeO2), are known to be good solid electrolytes when they are doped with cations of lower valence than the host cations. The high ionic conductivity of doped ceria makes it an attractive electrolyte for solid oxide fuel cells, whose prospects as an environmentally friendly power source are very promising. In these electrolytes, the current is carried by oxygen ions that are transported by oxygen vacancies, present to compensate for the lower charge of the dopant cations. Ionic conductivity in ceria is closely related to oxygen-vacancy formation and migration properties. A clear physical picture of the connection between the choice of a dopant and the improvement of ionic conductivity in ceria is still lacking. Here we present a quantum-mechanical first-principles study of the influence of different trivalent impurities on these properties. Our results reveal a remarkable correspondence between vacancy properties at the atomic level and the macroscopic ionic conductivity. The key parameters comprise migration barriers for bulk diffusion and vacancy-dopant interactions, represented by association (binding) energies of vacancy-dopant clusters. The interactions can be divided into repulsive elastic and attractive electronic parts. In the optimal electrolyte, these parts should balance. This finding offers a simple and clear way to narrow the search for superior dopants and combinations of dopants. The ideal dopant should have an effective atomic number between 61 (Pm) and 62 (Sm), and we elaborate that combinations of Nd/Sm and Pr/Gd show enhanced ionic conductivity, as compared with that for each element separately.
|
|
| 4. |
- Simak, Sergey, 1967-, et al.
(författare)
-
The role of orthorhombic distortions in gallium under high hydrostatic pressure
- 2006
-
Ingår i: Journal of Physics and Chemistry of Solids. - : Elsevier BV. - 0022-3697 .- 1879-2553. ; 67:10-sep, s. 2132-2135
-
Tidskriftsartikel (refereegranskat)abstract
- We have performed a detailed analysis ofthedouble-well feature ofthetotal energy fortheGa-III phase as a function of tetragonal andorthorhombicdistortionsoftheface-centered cubic (fcc) lattice. We demonstrate that inthelow-pressureregion this double-well feature disappears and only one minimum exists. In order to reveal this result,thepossibility oforthorhombicdistortionshas to be taken into account. At elevatedpressurebetween 58 and 84 GPa,thesecond minimum becomes pronounced, but never develops into a separate local minimum up tothetransformation intothefcc phase.
|
|
