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Synthesis of Sodium Polyhydrides at High Pressures
Viktor V. Struzhkin, DuckYoung Kim, Elissaios Stavrou +6
The only known compound of sodium and hydrogen is archetypal ionic NaH. Application of high pressure is known to promote states with higher atomic coordination, but extensive searc…
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…
Prediction of pressure-induced stabilization of noble-gas-atom compounds with alkali oxides and alkali sulfides
Hao Gao, Jian Sun, Chris J. Pickard +1
The cubic antifluorite structure comprises a face-centered cubic sublattice of anions with cations on the tetrahedral sites. The voids in the antifluorite structure that are crucia…
Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple
Bartomeu Monserrat, Richard J. Needs, Chris J. Pickard
We study the effects of atomic vibrations on the solid-state chemical shielding tensor using first principles density functional theory calculations. At the harmonic level, we use…
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…
Structures and stability of calcium and magnesium carbonates at mantle pressures
Chris J. Pickard, Richard J. Needs
Ab initio random structure searching (AIRSS) and density functional theory methods are used to predict structures of calcium and magnesium carbonate (CaCO and MgCO) at high…