8 citations · 10 across the 2 of their papers we have counts for
4 papers
Large-scale machine-learning-assisted exploration of the whole materials space
Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang +5
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures.…
Ensemble averages of ab initio optical, transport, and thermoelectric properties of hexagonal SiGe alloys
Pedro Borlido, Friedhelm Bechstedt, Silvana Botti +1
We present a comprehensive first-principles investigation of optical, transport, and thermoelectric properties of pure and doped hexagonal SiGe alloys based on density-…
From pseudo-direct hexagonal germanium to direct silicon-germanium alloys
Pedro Borlido, Jens Renè Suckert, Jürgen Furthmüller +3
We present ab initio calculations of the electronic and optical properties of hexagonal SiGe alloys in the lonsdaleite structure. Lattice constants and electronic band structures i…
Validation of pseudopotential calculations for the electronic band gap of solids
Pedro Borlido, Jan Doumont, Fabien Tran +2
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotentia…