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20052023
most citedThe PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table

2.2k citations · 5.3k across the 50 of their papers we have counts for

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Showing 2010Show all

2 papers · 1 filter

cond-mat.str-el2010★ 76 cited

Issues with J-dependence in the LSDA+U method for non-collinear magnets

Eric Bousquet, Nicola Spaldin

We re-examine the commonly used density functional theory plus Hubbard \textit{U} (DFT) method for the case of non-collinear magnets. While many studies neglect to explicitly i…

cond-mat.mtrl-sci2010★ 32 cited

First-principles study of competing ferroelectric and antiferroelectric instabilities in BaTiO3/BaO superlattices

Eric Bousquet, Javier Junquera, Philippe Ghosez

We report a first-principles study of (BaTiO)/(BaO) superlattices for a wide range of periodicities . We show that such a system develops a polar zone-center ins…