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- Centre National de la Recherche ScientifiqueFR162 papers
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16 papers · 2 filters
A comparative first-principles investigation on the defect chemistry of TiO anatase
Marco Arrigoni, Georg K. H. Madsen
Understanding native point defects is fundamental in order to comprehend the properties of TiO anatase in technological applications. Several first-principles studies have been…
On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy
Fabien Tran, Jan Doumont, Peter Blaha +3
During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the g…
Substoichiometric ultrathin zirconia films cause strong metal-support interaction
Peter Lackner, Joong-Il Jake Choi, Ulrike Diebold +1
The strong metal-support interaction (SMSI) leads to substantial changes of the properties of an oxide-supported catalyst after annealing under reducing conditions. The common expl…
Gear Junctions between Chiral Boron Nitride Nanotubes
Zhao Wang
A gear effect is demonstrated at parallel and cross junctions between boron nitride nanotubes (BNNTs) via atomistic simulations. The atoms of neighboring BNNTs are meshed together…
Chirality-Dependent Motion Transmission between Aligned Carbon Nanotubes
Zhao Wang
I demonstrate a directional motion-transmission behavior of aligned carbon nanotubes (CNTs) using atomistic simulations. The network of overlapping orbitals at the interface ac…
Sign change of polarization rotation under either time or space inversion in magnetoelectric YbAl3(BO3)4
A. M. Kuzmenko, V. Dziom, A. Shuvaev +4
Materials with optical activity can rotate the polarization plane of transmitted light. The most typical example is the natural optical activity, which has the symmetry property of…