A new phonon renormalisation
scheme including account of soft modes has been advanced that tackles the challenge
of an accurate thermodynamic description of technologically important thermal
insulating materials. J. M. Skelton, L. A. Burton, S. C. Parker, A.
Walsh, C.-E. Kim, A. Soon, J. Buckeridge, A. A. Sokol, C. R. A. Catlow, A. Togo,
I. Tanaka. “Anharmonicity in the
high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions”.
Physical Review Letters 117 (2016) 075502, 1-6. DOI:
Completed the first ab initio hybrid
DFT study of atomic and electronic structure of the dominant surfaces of zinc
oxide, which is one of the most important catalytic and energy materials. The
work has presented perhaps the first rationale for the commonly observed
stepping of nonpolar surfaces of this material. D. Mora-Fonz, J. Buckeridge, A. Logsdail, D.
Scanlon, A. Sokol, S. Woodley, C. R. Catlow. "Morphological features and band bending
at non-polar surfaces of ZnO: a plane wave hybrid density functional
study". Journal of Physical
Chemistry C 119 (2015) 11598-11611.
A breakthrough in our theoretical understanding of current problems with
stabilising a p-type GaN, a leading optoelectronic material used in blue light
emitting devices. J. Buckeridge, C. R.
A. Catlow, D. O. Scanlon, T. W. Keal, P. Sherwood, M. Miskufova, A. Walsh, S.
M. Woodley, A. A. Sokol. "Determination
of the nitrogen vacancy as a shallow compensating center in GaN doped with
divalent metals". Physical Review
Letters 114 (2015) 016405-1-5.
A wide range of natural and synthetic TiO2 polymorphs have
been investigated with a combination of computational methods to establish
their optimum combination for photovoltaic applications. J. Buckeridge, K. T. Butler, C. R. A. Catlow,
A. J. Logsdail, D. O. Scanlon, S. A. Shevlin, A. A. Sokol, S. M. Woodley, A.
Walsh. "Polymorph engineering of
TiO2: demonstrating how absolute reference potentials are determined
by local coordination". Chemistry of
Materials 27 (2015) 3844-3851.
Exploration of the fundamental mechanisms of chemical transformation of
carbon dioxide at a metal oxide surface, which lead to the formation of alkanes
or alcohols in the first instance. C. A.
Downing, A. A. Sokol, C. R. A. Catlow. "The reactivity of CO2 and H2 at trapped
electron sites at an oxide surface". Physical
Chemistry Chemical Physics 16
(2014) 21153-21156. DOI: 10.1039/c4cp02610a
Latest developments in the computational chemistry environment
ChemShell, the code used widely in catalytic and defect studies over a plethora
of materials, from nanoporous catalysts to metal oxides and wide-gap
semiconductors to solvated enzymes. S.
Metz, J. Kästner, A. A. Sokol, T. W. Keal, P. Sherwood. "ChemShell - A modular software package
for QM/MM simulations". Wiley
Interdisciplinary Reviews: Computational Molecular Science 4, Issue 2 (2014) 101-110. DOI: 10.1002/wcms.1163