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39 papers · 1 filter
Valence Modifications in Hygroscopic VI3 Degraded Crystals via Soft X-Ray Synchrotron Radiation
A. De Vita, V. Polewczyk, G. Panaccione +1
Among van der Waals crystals, transition metal trihalide VI3 has driven attention for its magnetic and orbital properties. However, its chemical instability under ambient condition…
Uncovering the lowest thickness limit for room-temperature ferromagnetism of CrTe
Sandeep Kumar Chaluvadi, Shyni Punathum Chalil, Anupam Jana +14
Metallic ferromagnetic transition metal dichalcogenides have emerged as important building blocks for scalable magnonics and memory applications. Downscaling such systems to the ul…
Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection
A. Dammak, F. Raouafi, A. Cavanna +5
Functionalized graphene offers great potential in the field of rapid detection of gases at room temperature. We performed first-principles calculations to study the suitability of…
Neutral band gap of carbon by quantum Monte Carlo methods
V. Gorelov, Y. Yang, M. Ruggeri +3
We present a method of calculating the energy gap of a charge-neutral excitation using only ground-state calculations. We report Quantum Monte Carlo calculations of …
Multi-scale simulation of the adsorption of lithium ion on graphite surface: from Quantum Monte Carlo to Molecular Density Functional Theory
Michele Ruggeri, Kyle Reeves, Tzu-Yao Hsu +3
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is n…
Radiative lifetime of free excitons in hexagonal boron nitride
Sébastien Roux, Christophe Arnold, Fulvio Paleari +12
Using a new time-resolved cathodoluminescence system dedicated to the UV spectral range, we present a first estimate of the radiative lifetime of free excitons in hBN at room tempe…