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16 papers · 2 filters
Predicting Core Electron Binding Energies in Elements of the First Transition Series Using the -Self-Consistent-Field Method
Juhan Matthias Kahk, Johannes Lischner
The -Self-Consistent-Field (SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for…
Multiple Pathways in NaCl Homogeneous Crystal Nucleation
Aaron R. Finney, Matteo Salvalaglio
NaCl crystal nucleation from metastable solutions has long been considered to occur according to a single-step mechanism. Recent experimental observations suggest that NaCl crystal…
Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching
Bonan Zhu, Ziheng Lu, Chris J. Pickard +1
The choice of cathode material in Li-ion batteries (LIBs) underpins their overall performance. Discovering new cathode materials is a slow process, and all major commercial cathode…
Lone pair driven anisotropy in antimony chalcogenide semiconductors
Xinwei Wang, Zhenzhu Li, Seán R. Kavanagh +2
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) have emerged as promising earth-abundant alternatives among thin-film photovoltaic compounds. A distinguishing feature of these mater…
Substitutional tin acceptor states in black phosphorus
Mark Wentink, Julian Gaberle, Martik Aghajanian +6
Nominally-pure black phosphorus (BP) is commonly found to be a p-type semiconductor, suggesting the ubiquitious presence of impurity species or intrinsic, charged defects. Moreover…
The first-principles phase diagram of monolayer nanoconfined water
Venkat Kapil, Christoph Schran, Andrea Zen +3
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably diffe…