46 citations · 67 across the 4 of their papers we have counts for
5 papers
All-electron machine-learned orbital-free density functional for periodic CHNO systems
Marc K. Ickler, Andreas Hermann, Fred A. Hamprecht
We introduce STRUCTURES-P, a machine-learned all-electron orbital-free density functional for periodic CHNO systems. Electrostatics are evaluated analytically in an atom-centered G…
Two state model for critical points and the negative slope of the melting-curve
Graeme J. Ackland, Hongxiang Zong, Victor Naden Robinson Sandro Scandolo +1
We present a thermodynamic model which explains the presence of a negative slope in the melt curve, as observed in systems as diverse as the alkali metals and molecular hydrogen at…
On stable H-C-N-O compounds at high pressure
Lewis J. Conway, Chris J. Pickard, Andreas Hermann
The make-up of the outer planets, and many of their moons, are dominated by matter from the H-C-N-O chemical space, commonly assumed to originate from mixtures of hydrogen and the…
Changes of Fermi Surface Topology due to the Rhombohedral Distortion in SnTe
Christopher D. O'Neill, Oliver J. Clark, Harry D. J. Keen +7
Stoichiometric SnTe is theoretically a small gap semiconductor that undergoes a ferroelectric distortion on cooling. In reality however, crystals are always non-stoichiometric and…
An Inelastic X-Ray investigation of the Ferroelectric Transition in SnTe
Christopher D. ONeill, Dmitry A. Sokolov, Andreas Hermann +4
We report that the lowest energy transverse-optic phonon in metallic SnTe softens to near zero energy at the structural transition at and importantly show that t…