19 citations · 19 across the 1 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2021★ 19 cited
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…
cond-mat.mtrl-sci2020
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…
physics.app-ph2018
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…