496 citations · 743 across the 5 of their papers we have counts for
5 papers
Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
Ion Errea, Matteo Calandra, Chris J . Pickard +7
We use first principles calculations to study structural, vibrational and superconducting properties of HS at pressures GPa. The inclusion of zero point energy leads…
Backbone NxH Compounds at High Pressures
Alexander F. Goncharov, Nicholas Holtgrewe, Guangrui Qian +11
Optical and synchrotron x-ray diffraction diamond anvil cell experiments have been combined with first principles theoretical structure predictions to investigate mixed N2 and H2 u…
Predicting interface structures: From SrTiO to graphene
Georg Schusteritsch, Chris J. Pickard
We present here a fully first-principles method for predicting the atomic structure of interfaces. Our method is based on the {\it ab initio} random structure searching (AIRSS) app…
Diamondoid Structure of Polymeric Nitrogen at High Pressures
Xiaoli Wang, Yanchao Wang, Maosheng Miao +6
High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functiona…
Density functional theory study of phase IV of solid hydrogen
Chris J. Pickard, Miguel Martinez-Canales, Richard J. Needs
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable t…