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Dirac cones in Two-dimensional Borane
Miguel Martinez-Canales, Timur R. Galeev, Alexander I. Boldyrev +1
We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional Theory calcu…
Data-driven learning of total and local energies in elemental boron
Volker L. Deringer, Chris J. Pickard, Gábor Csányi
The allotropes of boron continue to challenge structural elucidation and solid-state theory. Here we use machine learning combined with random structure searching (RSS) algorithms…
Revealing and exploiting hierarchical material structure through complex atomic networks
Sebastian E. Ahnert, William P. Grant, Chris J. Pickard
One of the great challenges of modern science is to faithfully model, and understand, matter at a wide range of scales. Starting with atoms, the vastness of the space of possible c…
Polytypism in the ground state structure of the Lennard-Jonesium
Lívia B. Pártay, Christoph Ortner, Albert P. Bartók +2
We present a systematic study of the stability of nineteen different periodic structures using the finite range Lennard-Jones potential model discussing the effects of pressure, po…
Double-layer ice from first principles
Ji Chen, Georg Schusteritsch, Chris J. Pickard +2
The formation of monolayer and multilayer ice with a square lattice structure has recently been reported on the basis of transmission electron microscopy experiments, renewing inte…
High-pressure phases of group II difluorides: polymorphism and superionicity
J. R. Nelson, R. J. Needs, C. J. Pickard
We investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides using ab initio random structure searching and density functional theory (DFT) calculatio…