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9 papers · 2 filters
The Effect of Intra-Layer Bonding on Electron-Optical Phase Images of Few-Layer WSe2
Sven Borghardt, Florian Winkler, Zeila Zanolli +4
The quantitative analysis of electron-optical phase images recorded using off-axis electron holography often relies on the use of computer simulations of electron propagation throu…
First-principles re-investigation of bulk WO3
Hanen Hamdi, Ekhard K. H. Salje, Philippe Ghosez +1
Using first-principles calculations, we analyze the structural properties of tungsten trioxide WO3 . Our calculations rely on density functional theory and the use of the B1-WC hyb…
Towards a Common Format for Computational Material Science Data
Luca M. Ghiringhelli, Christian Carbogno, Sergey Levchenko +5
Information and data exchange is an important aspect of scientific progress. In computational materials science, a prerequisite for smooth data exchange is standardization, which m…
High field properties of typical perovskite ferroelectrics by first-principles modeling
Daniel I. Bilc, Liviu Zarbo, Sorina Garabagiu +2
Using first-principles calculations, we estimated the impact of large applied electric E fields on the structural, dielectric, and ferroelectric properties of typical ferroelectric…
First-principles Modelling of SrTiO3 based Oxides for Thermoelectric Applications
Daniel I. Bilc, Calin G. Floare, Liviu P. Zarbo +3
Using first-principles electronic structure calculations, we studied the electronic and thermoelectric properties of SrTiO3 based oxide materials and their nanostructures identifyi…
Fuel cell electrodes from organometallic Pt precursors: an easy atmospheric plasma approach
Delphine Merche, Thierry Dufour, Joffrey Baneton +4
An organometallic powder (platinum (II) acetylacetonate) is decomposed in the post-discharge of an atmospheric RF plasma torch to deposit Pt nanoparticles on carbon black supports.…