147 citations · 204 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2006★ 147 cited
Electronic structure and optical properties of lightweight metal hydrides
M. J. van Setten, V. A. Popa, G. A. de Wijs +1
We study the electronic structures and dielectric functions of the simple hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4 and Mg(AlH4)2,…
cond-mat.mtrl-sci2005
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…
cond-mat.mtrl-sci2005★ 57 cited
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…