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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…
The Structure of the Stoichiometric and Reduced SnO2 (110) Surface
I. Manassidis, J. Goniakowski, L. N. Kantorovich +1
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The…
The Static, Dynamic and Electronic Properties of Liquid Gallium Studied by First-Principles Simulation
Janusz M. Holender, Mike J. Gillan, Mike C. Payne +1
First-principles molecular dynamics simulations having a duration of 8 ps have been used to study the static, dynamic and electronic properties of l-Ga at the temperatures 702 K an…
A Self-Consistent First-Principles Technique Having Linear Scaling
E. Hernandez, M. J. Gillan
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the rea…