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Band gaps in pseudopotential self-consistent GW calculations
V. A. Popa, G. Brocks, P. J. Kelly
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper…
Ab initio study of magnesium alanate, Mg(AlH4)2
M. J. van Setten, G. A. de Wijs, V. A. Popa +1
Magnesium alanate Mg(AlH4)2 has recently raised interest as a potential material for hydrogen storage. We apply ab initio calculations to characterize structural, electronic and en…
Conductance calculations for quantum wires and interfaces: mode matching and Green functions
P. A. Khomyakov, G. Brocks, V. Karpan +2
Landauer's formula relates the conductance of a quantum wire or interface to transmission probabilities. Total transmission probabilities are frequently calculated using Green func…