19 citations · 35 across the 4 of their papers we have counts for
4 papers
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…
Superconducting incommensurate host-guest phases in compressed elemental sulfur
Jack Whaley-Baldwin, Michael Hutcheon, Chris J. Pickard
We use Density Functional Theory (DFT) and structure searching methods to show that the ground state of elemental sulfur is a Barium-IVa type incommensurate host-guest (HG) phase b…
Zero-Point Energies prevent a Trigonal to Simple Cubic Transition in High-Pressure Sulfur
Jack A. J. Whaley-Baldwin
Recently published Density Functional Theory results from Whaley-Baldwin et. al. [New J. Phys. 22 023020, Feb 2020] using the PBE functional suggest that elemental sulfur does not…
Analysis of a capped carbon nanotube (CNT) with linear-scaling density-functional theory
C. J. Edgcombe, S. M. Masur, E. B. Linscott +2
The apex region of a capped (5,5) carbon nanotube (CNT) has been modelled with the DFT package ONETEP, using boundary conditions provided by a classical calculation with a conducti…