56 citations · 251 across the 7 of their papers we have counts for
7 papers
Accurate Predictions of Volatile Plutonium Thermodynamic Properties
Sophie Kervazo, Florent Réal, François Virot +2
The ability to predict the nature and amounts of plutonium emissions in industrial accidents, such as in solvent fires at PUREX nuclear reprocessing facilities, is a key concern of…
Facing the challenge of predicting the standard formation enthalpies of n-butyl-phosphate species with ab initio methods
Mohamad Saab, Florent Réal, Martin Šulka +3
Tributyl-phosphate (TBP), a ligand used in the PUREX liquid-liquid separation process of spent nuclear fuel, can form explosive mixture in contact with nitric acid, that might lead…
Engineering topological surface-states: HgS, HgSe and HgTe
Francois Virot, Roland Hayn, Manuel Richter +1
Using density functional electronic structure calculations, we establish the consequences of surface termination and modification on protected surface-states of metacinnabar (beta-…
Theory of magnetic domains in uniaxial thin films
F. Virot, L. Favre, R. Hayn +1
For uniaxial easy axis films, properties of magnetic domains are usually described within the Kittel model, which assumes that domain walls are much thinner than the domains. In th…
Metacinnabar (β-HgS): a strong 3D topological insulator with highly anisotropic surface states
Franccois Virot, Roland Hayn, Manuel Richter +1
We establish the presence of topologically protected edge states on the (001) surface of HgS in the zinc-blende structure using density-functional electronic structure calculations…
Electronic structure and Jahn-Teller effect in GaN:Mn and ZnS:Cr
F. Virot, R. Hayn, A. Boukortt
We present an ab-initio and analytical study of the Jahn-Teller effect in two diluted magnetic semiconductors (DMS) with d4 impurities, namely Mn-doped GaN and Cr-doped ZnS. We sho…
Chemical trend of exchange couplings in diluted magnetic II-VI semiconductors
T. Chanier, F. Virot, R. Hayn
We have calculated the chemical trend of magnetic exchange parameters (, , and ) of Zn-based II-VI semiconductors ZnA (A=O, S, Se, and Te) doped with Co or Mn. We…