176 citations · 442 across the 9 of their papers we have counts for
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Predicted Complex Lithium Phases at Terapascal Pressures
Jack Whaley-Baldwin, Miguel Martinez-Canales, Chris J. Pickard
We investigate the pressure-temperature (-) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and…
Ultra-fast yttrium hydride chemistry at high pressures via non-equilibrium states induced by x-ray free electron laser
Emily Siska, G. Alexander Smith, Sergio Villa-Cortes +24
Controlling the formation and stoichiometric content of desired phases of materials has become a central interest for the study of a variety of fields, notably high temperature sup…
Hexagonal structure of phase III of solid hydrogen
Bartomeu Monserrat, Richard J. Needs, Eugene Gregoryanz +1
A hexagonal structure of solid molecular hydrogen with symmetry is calculated to be more stable below about 200 GPa than the monoclinic structure identified previou…
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…
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…