1k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR54 papers
- Université de LorraineFR38 papers
- Laboratoire de Chimie ThéoriqueFR14 papers
- Sorbonne UniversitéFR10 papers
- Griffith UniversityAU8 papers
- Université Pierre-et-Marie-CurieFR7 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR6 papers
- Laboratoire Léon BrillouinFR6 papers
- Uppsala UniversitySE6 papers
- CEA Paris-SaclayFR5 papers
- CEA Paris-Saclay - Etablissement de SaclayFR5 papers
- Université Paris-SaclayFR5 papers
27 papers · 1 filter
Phonon-based partition of (ZnSe-like) semiconductor mixed crystals on approach to their pressure-induced structural transition
M. B. Shoker, O. Pagès, V. J. B. Torres +10
The generic 1-bond:2-mode percolation type Raman signal inherent to the short bond of common (A,B)C semiconductor mixed crystals with zincblende (cubic) structure is exploited as a…
Osmium-Nitrosyl Oxalato-Bridged Lanthanide-Centered Pentanuclear Complexes - Synthesis, Crystal Structures and Magnetic Properties
Anatolie Gavriluta, Nicolas Claiser, Paul-Steffen Kuhn +6
A series of pentanuclear heterometallic coordination compounds of the general formula (Bu 4 N) 5 [Ln{Os(NO)(-ox)-Cl 3 } 4 (H 2 O) n ] [Ln = Y (for 2) and Dy (for 3) when n = 0;…
Interplay between spin dynamics and crystal field in multiferroic compound HoMnO
X. Fabreges, S. Petit, J. B. Brubach +7
In the multiferroic hexagonal manganite HoMnO3, inelastic neutron scattering and synchrotron based THz spectroscopy have been used to investigate the spin waves associated to the M…
First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies
Feng Wu, Galatas Andrew, Ravishankar Sundararaman +2
Charged defects in 2D materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. Advancement of these technologies requires rati…
Extrinsic faulting in close packed crystal structures: Computational mechanics analysis
Ernesto Estevez-Rams, Raimundo Lora-Serrano, Arbelio Penton-Madrigal +1
Extrinsic faulting has been discussed previously within the so called difference method and random walk calculation. In this contribution is revisited under the framework of comput…
Long period helical structures and twist-grain boundary phases induced by non magnetic ion doping in Mn(Co,Rh)Ge chiral magnet
N. Martin, M. Deutsch, G. Chaboussant +6
We study the evolution of helical magnetism in MnGe chiral magnet upon partial substitution of Mn for non magnetic 3d-Co and 4d-Rh ions. At high doping levels, we observe spin heli…
Anisotropic thermal expansion of bismuth from first principles
B. Arnaud, S. Lebègue, G. Raffy
Some anisotropy in both mechanical and thermodynamical properties of bismuth is expected. A combination of density functional theory total energy calculations and density functiona…
Magnetic ground state and spin fluctuations in MnGe chiral magnet as studied by Muon Spin Rotation
N. Martin, M. Deutsch, F. Bert +9
We have studied by muon spin resonance (μSR) the helical ground state and fluctuating chiral phase recently observed in the MnGe chiral magnet. At low temperature, the muon polariz…
Magnetovolume effect, macroscopic hysteresis and moment collapse in the paramagnetic state of cubic MnGe under pressure
N. Martin, I. Mirebeau, M. Deutsch +6
Itinerant magnets generally exhibit pressure induced transitions towards non magnetic states. Using synchrotron based X-ray diffraction and emission spectroscopy, the evolution of…
Layer Response Theory: Energetics of layered materials from semi-analytic high-level theory
John F. Dobson, Tim Gould, Sebastien Lebegue
We present a readily computable semi-analytic Layer Response Theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory ap…
Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids
S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these…
Structural, elastic, optical properties and quasiparticle band structure of solid cyanuric triazide
S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue
In this letter, we report the structural, elastic, and quasiparticle band structure of cynauric triazide. The structural properties using a dispersion corrected method to treat van…
Structural, vibrational, and quasiparticle band structure of 1, 1 - diamino-2, 2 - dinitroethelene from ab-initio calculations
S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue
The effect of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calcul…
Binding and interlayer force in the near-contact region of two graphite slabs: experiment and theory
Tim Gould, Ze Liu, Jefferson Zhe Liu +3
Via a novel experiment, Liu \emph{et al.} [Phys. Rev. B, {\bf 85}, 205418 (2012)] estimated the graphite binding energy, specifically the cleavage energy, an important physical pro…
A DFT study of structural, dynamical properties and quasiparticle band structure of solid nitromethane
S. Appalakondaiah, G. Vaitheeswaran, S. Lebegue
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The grou…
Dispersion corrections in graphenic systems: a simple and effective model of binding
Tim Gould, S. Lebègue, John F. Dobson
We combine high-level theoretical and \emph{ab initio} understanding of graphite to develop a simple, parametrised force-field model of interlayer binding in graphite, including th…
Effect of van der Waals interactions on the structural and elastic properties of black phosphorus
S. Appalakondaiah, G. Vaitheeswaran, S. Lebegue +2
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural…
Diffusion Of Indigo Molecules Inside The Palygorskite Clay Channels
Catherine Dejoie, Pauline Martinetto, Eric Dooryhee +6
The search for durable dyes led several past civilizations to develop artificial pigments. Maya Blue (MB), manufactured in pre-Columbian Mesoamerica, is one of the best known examp…
A theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements
M. Klintenberg, S. Lebegue, M. I. Katsnelson +1
We propose a new class of materials, which can be viewed as graphene derivatives involving Group IA or Group VIIA elements, forming what we refer to as graphXene. We show that in s…
Electronic structure of superconducting gallium-doped germanium from ab-initio calculations
S. Lebegue
Using ab-initio calculations, we study the electronic structure of gallium-doped germanium, which was found recently to be a superconductor, with a critical temperature of 0.5 Kelv…
Assessing the Performance of Recent Density Functionals for Bulk Solids
Gabor I. Csonka, John P. Perdew, Adrienn Ruzsinszky +5
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and…
Evolving properties of two dimensional materials, from graphene to graphite
Mattias Klintenberg, Sébastien Lebègue, Carlos Ortiz +2
We have studied theoretically, using density functional theory, several materials properties when going from one C layer in graphene to two and three g raphene layers and on to gra…
Accurate electronic band gap of pure and functionalized graphane from GW calculations
S. Lebegue, M. Klintenberg, O. Eriksson +1
Using the GW approximation, we study the electronic structure of the recently synthesized hydrogenated graphene, named graphane. For both conformations, the minimum band gap is fou…
Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
Julien Toulouse, Iann C. Gerber, Georg Jansen +2
An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of sh…