181 citations · 807 across the 25 of their papers we have counts for
21 papers · 1 filter
Challenges in predicting positron annihilation lifetimes in lead halide perovskites: correlation functionals and polymorphism
Kajal Madaan, Guido Roma, Jasurbek Gulomov +3
Halide perovskites have emerged in the last decade as a new important class of semiconductors for a variety of optoelectronic applications. A lot of previous studies were thus devo…
Dispersing and semi-flat bands in the wide band gap two-dimensional semiconductor bilayer silicon oxide
G. Kremer, J. C. Alvarez-Quiceno, T. Pierron +11
Epitaxial bilayer silicon oxide is a transferable two-dimensional material predicted to be a wide band gap semiconductor, with potential applications for deep UV optoelectronics, o…
Transferability of neural network potentials for varying stoichiometry: phonons and thermal conductivity of MnGe compounds
Claudia Mangold, Shunda Chen, Giuseppe Barbalinardo +7
Germanium manganese compounds exhibit a variety of stable and metastable phases with different stoichiometry. These materials entail interesting electronic, magnetic and thermal pr…
Growth, charge and thermal transport of flowered graphene
Alessandro Cresti, Jesús Carrete, Hanako Okuno +4
We report on the structural and transport properties of the smallest dislocation loop in graphene, known as a flower defect. First, by means of advanced experimental imaging techni…
Electronic band structure of ultimately thin silicon oxide on Ru(0001)
G. Kremer, J. C. Alvarez-Quiceno, S. Lisi +12
Silicon oxide can be formed in a crystalline form, when prepared on a metallic substrate. It is a candidate support catalyst and possibly the ultimately-thin version of a dielectri…
Toward Moiré engineering in 2D materials via dislocation theory
P. Pochet, B. McGuigan, J. Coraux +1
We present a framework that explains the strong connection in 2D materials between mechanics and electronic structure, via dislocation theory. Within this framework, Moiré patterns…
Millimeter-scale layered MoSe2 grown on sapphire and evidence for negative magnetoresistance
M. T. Dau, C. Vergnaud, A. Marty +10
Molecular beam epitaxy technique has been used to deposit a single layer and a bilayer of MoSe 2 on sapphire. Extensive characterizations including in-situ and ex-situ measurements…
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…
Toward III-V/Si co-integration by controlling biatomic steps on hydrogenated Si(001)
M. Martin, D. Caliste, R. Cipro +12
The integration of III-V on silicon is still a hot topic as it will open up a way to co-integrate Si CMOS logic with photonic vices. To reach this aim, several hurdles should be so…
Revisiting the domain model for lithium intercalated graphite
Sridevi Krishnan, Gilles Brenet, Eduardo Machado-Charry +4
In this letter, we study the stability of the domain model for lithium intercalated graphite in stages III and II by means of Density Functional Theory and Kinetic Lattice Monte Ca…
Interface identification of the solid electrolyte interphase on graphite
Elena Zvereva, Damien Caliste, Pascal Pochet
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping laye…
Degenerate epitaxy-driven defects in monolayer silicon oxide onto ruthenium
Shashank Mathur, Sergio Vlaic, Eduardo Machado-Charry +6
The structure of the ultimately-thin crystalline allotrope of silicon oxide, prepared onto a ruthenium surface, is unveiled down to atomic scale with chemical sensitivity, thanks t…
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…
Strain effect and intermixing at the Si surface: A hybrid quantum and molecular mechanics study
Laurent Karim Béland, Eduardo Machado-Charry, Pascal Pochet +1
We investigate Ge mixing at the Si(001) surface and characterize the Si(001) reconstruction by means of hybrid quantum and molecular mechanics calculations (QM/MM). Avo…
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…
Boron aggregation in the ground states of boron-carbon fullerenes
Stephan Mohr, Pascal Pochet, Maximilian Amsler +4
We present novel structural motifs for boron-carbon nano-cages of the stochiometries B12C48 and B12C50, based on first principle calculations. These configurations are distinct fro…
Selecting Boron Fullerenes by Cage-Doping Mechanisms
Paul Boulanger, Maxime Moriniere, Luigi Genovese +1
So far, no boron fullerenes were synthesized: more compact sp3-bonded clusters are energetically preferred. To circumvent this, metallic clusters have been suggested by Pochet et a…
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…
Tunable magnetic states in h-BN sheets
Eduardo Machado-Charry, Paul Boulanger, Luigi Genovese +2
Magnetism in 2D atomic sheets has attracted considerable interest as its existence could allow the development of electronic and spintronic devices. The existence of magnetism is n…
Interface-driven phase separation in multifunctional materials: the case of GeMn ferromagnetic semiconductor
Emmanuel Arras, Frédéric Lançon, Ivetta Slipukhina +11
We use extensive first principle simulations to show the major role played by interfaces in the mechanism of phase separation observed in semiconductor multifunctional materials. W…