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Ab initio calculation of electron affinities of diamond surfaces
Abstract Diamond surfaces combine chemical inertness with, in some cases, a negative electron affinity. Such surfaces have great potential for use on cold cathodes in flat displays. We present abExpand
Band diagram of diamond and diamond-like carbon surfaces
Abstract The electron affinity (EA) of various terminations of diamond surfaces has been calculated by the ab-initio pseudopotential method. The bare, reconstructed (100) and (111) surfaces are foundExpand
AB INITIO CALCULATION OF ELECTRON AFFINITIES OF DIAMOND SURFACES
The electron affinity (EA) of various terminations of diamond surfaces has been calculated by the ab initio pseudopotential method. The bare, reconstructed (100) and (111) surfaces are found to haveExpand
C2x: A tool for visualisation and input preparation for Castep and other electronic structure codes
  • M. J. Rutter
  • Mathematics, Physics
  • Comput. Phys. Commun.
  • 1 December 2017
This work was supported by EPSRC grant numbers EP/J017639/1, EP/P003532/1 and EP/M011925/1.
Molecules with dipoles in periodic boundary conditions in a tetragonal cell.
  • M. J. Rutter
  • Physics, Medicine
  • Journal of physics. Condensed matter : an…
  • 8 May 2019
TLDR
This paper shows how the 0D result can be extended to tetragonal geometries, and that for a particular c/a ratio the correction is zero, and considers an exponential error term absent from the usual consideration of 2D slab geometry. Expand
Energetics of stacking boundaries on the {0001} surfaces of silicon carbide
Silicon carbide often grows in the cubic phase under conditions where this is not the most stable phase. Ab initio calculations are presented which determine the energy of a stacking reversal at theExpand
Phonon free energy and devil's staircases in the origin of polytypes
Phase transitions in polytypic substances can display a rich structure. A polytypic material, being formed from stacked layers, each layer having freedom of orientation, has an infinite number ofExpand
GABA Receptor Associated Protein Changes the Electrostatic Environment Around the GABA type A Receptor.
TLDR
It is found that GABARAP binding changes the electrostatic properties around the GABAA receptor and could lead to increased conductivity of chloride ions through the receptor, and ion motions that would result in conducting currents are observed nearly twice as often when GABarAP binds. Expand
Charged surfaces and slabs in periodic boundary conditions
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell becomeExpand