496 citations · 1.1k across the 9 of their papers we have counts for
9 papers
Structure prediction of stable sodium germanides at 0 and 10 GPa
James P. Darby, Angela F. Harper, Joseph R. Nelson +1
In this work we used random structure searching (AIRSS) to carry out a systematic search for crystalline Na-Ge materials at both 0 and 10 GPa. The high-through…
Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery
Joseph R. Nelson, Richard J. Needs, Chris J. Pickard
Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-releva…
Reply to "Comment on 'High-pressure phases of group-II difluorides: Polymorphism and superionicity' "
Joseph R. Nelson, Richard J. Needs, Chris J. Pickard
Cazorla et al. [preceding comment] criticize our recent results on the high-PT phase diagram of CaF2 (Phys. Rev. B 95, 054118 (2017)). According to our analysis, Cazorla et al. hav…
High-pressure CaF2 revisited: a new high-temperature phase and the role of phonons in the search for superionic conductivity
Joseph R. Nelson, Richard J. Needs, C. J. Pickard
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calcu…
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…
Quantum Hydrogen-Bond Symmetrization and High-Temperature Superconductivity in Hydrogen Sulfide
Ion Errea, Matteo Calandra, Chris J. Pickard +7
Hydrogen compounds are peculiar as the quantum nature of the proton can crucially affect their structural and physical properties. A remarkable example are the high-pressure phases…