117 citations · 1.1k across the 40 of their papers we have counts for
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cond-mat.mtrl-sci2014★ 25 cited
Highly Accurate Local Pseudopotentials of Li, Na, and Mg for Orbital Free Density Functional Theory
Fleur Legrain, Sergei Manzhos
We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functio…
cond-mat.mtrl-sci2014★ 66 cited
Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon
Fleur Legrain, Sergei Manzhos
While Si is an effective insertion type anode for Li-ion batteries, crystalline Si has been shown to be unsuitable for Na and Mg storage due, in particular, to insufficient binding…
cond-mat.mtrl-sci2014★ 83 cited
Comparative Computational Study of the Energetics of Li, Na, and Mg Storage in Amorphous and Crystalline Silicon
Fleur Legrain, Oleksandr I. Malyi, Sergei Manzhos
To assess the potential of amorphous Si (a-Si) as an anode for Li, Na, and Mg-ion batteries, the energetics of Li, Na, and Mg atoms in a-Si are computed from first-principles and c…