Publications (18)
The energy landscape of fullerene materials: a comparison between boron, boron-nitride and carbon
Sandip De, Alexander Willand, Maximilian Amsler +3
Using the minima hopping global geometry optimization method on the density functional potential energy surface we study medium size and large boron clusters. Even though for isola…
Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles
Dilyara Timerkaeva, Claudio Attaccalite, Gilles Brenet +2
The structure of the CiCs complex in silicon has long been the subject of debate. Numerous theoretical and experimental studies have attempted to shed light on the properties of th…
X-ray magnetic circular dichroism in (Ge,Mn) compounds: experiments and modeling
Samuel Tardif, Andrey Titov, Emmanuel Arras +10
X-ray absorption (XAS) and x-ray magnetic circular dichroism (XMCD) spectra at the L edges of Mn in (Ge,Mn) compounds have been measured and are compared to the results of…
Defect-induced magnetism in graphite through neutron irradiation
Yutian Wang, Pascal Pochet, Catherine A. Jenkins +5
We have investigated the variation in the magnetization of highly ordered pyrolytic graphite (HOPG) after neutron irradiation, which introduces defects in the bulk sample and conse…
Probing potential energy surface exploration strategies for complex systems
Gawonou Kokou N'Tsouaglo, Laurent Karim Béland, Jean-François Joly +3
The efficiency of minimum-energy configuration searching algorithms is closely linked to the energy landscape structure of complex systems. Here we characterize this structure by f…
Deciphering mechanisms of enhanced-retarded oxygen diffusion in doped Si
Dilyara Timerkaeva, Damien Caliste, Pascal Pochet
In this letter, we study enhanced-retarded diffusion of oxygen in doped silicon by means of first principle calculations. We found that the migration of oxygen dimers can not be si…