228 citations · 520 across the 5 of their papers we have counts for
5 papers
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
Influence of the "second gap" on the transparency-conductivity compromise in transparent conducting oxides: an ab initio study
Viet-Anh Ha, David Waroquiers, Gian-Marco Rignanese +1
Transparent conducting oxides (TCOs) are essential to many technologies. These materials are doped (\emph{n}- or \emph{p}-type) oxides with a large enough band gap (ideally 3~eV…
Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States
Daniel I. Bilc, Geoffroy Hautier, David Waroquiers +2
Thermoelectrics are promising to address energy issues but their exploitation is still hampered by low efficiencies. So far, much improvement has been achieved by reducing the ther…
Band widths and gaps from the Tran-Blaha functional : Comparison with many-body perturbation theory
David Waroquiers, Aurélien Lherbier, Anna Miglio +6
For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TB09) func…