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7 papers · 2 filters
Structure of graphene and a surface carbide grown on the (0001) surface of rhenium
Estelle Mazaleyrat, Monica Pozzo, Dario Alfè +7
Transition metal surfaces catalyse a broad range of thermally-activated reactions involving carbon-containing-species -- from atomic carbon to small hydrocarbons or organic molecul…
The color center singlet state of oxygen vacancies in TiO
Ji Chen, Nikolay A. Bogdanov, Denis Usvyat +3
Oxygen vacancies are ubiquitous in TiO and play key roles in catalysis and magnetism applications.Despite being extensively investigated, the electronic structure of oxygen vac…
Solvent Engineered Synthesis of Layered SnO Nanoparticles for High-Performance Anodes
Sonia Jaśkaniec, Seán R. Kavanagh, Joao Coelho +5
Batteries are the most abundant form of electrochemical energy storage. Lithium and sodium ion batteries account for a significant portion of the battery market, but high-performan…
Effect of bilayer stacking on the atomic and electronic structure of twisted double bilayer graphene
Xia Liang, Zachary A. H. Goodwin, Valerio Vitale +3
Twisted double bilayer graphene has recently emerged as an interesting moiré material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here…
Bandgap Lowering in Mixed Alloys of Cs2Ag(SbxBi1-x)Br6 Double Perovskite Thin Films
Zewei Li, Sean Kavanagh, Mari Napari +10
Halide double perovskites have gained significant attention, owing to their composition of low-toxicity elements, stability in air and long charge-carrier lifetimes. However, most…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…