304 citations
- Centre National de la Recherche ScientifiqueFR20 papers
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7 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;…
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…
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…
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…