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11 papers · 2 filters
Composition Dependence of the Structure and Electronic Properties of Liquid Ga-Se Alloys Studied by Ab Initio Molecular Dynamics Simulation
J. M. Holender, M. J. Gillan
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions GaSe, GaSe and GaSe$_3…
The Influence of Gradient Corrections on Bulk and Surface Properties of TiO2 and SnO2
J. Goniakowski, J. M. Holender, L. N. Kantorovich +2
First-principles calculations based on density functional theory and the pseudo\-potential method have been used to investigate the influence of gradient corrections to the standar…
The Adsorption of H2O on TiO2 and SnO2(110) Studied by First-Principles Calculations
J. Goniakowski, M. J. Gillan
First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of HO adsorption on the (110) surfa…
Towards a Linear-Scaling DFT Technique: The Density Matrix Approach
E. Hernandez, C. M. Goringe, M. J. Gillan
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional the…
The Ab-Initio Simulation of the Liquid Ga-Se System
J. M. Holender, M. J. Gillan
Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations GaSe, GaSe and GaSe at the temperature 1300~K. The simulations are b…
Ab-initio simulation of high-temperature liquid selenium
F. Kirchhoff, M. J. Gillan, J. M. Holender
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is…