8 citations · 11 across the 5 of their papers we have counts for
4 papers · 1 filter
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…
Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals
Fabien Tran, Jan Doumont, Leila Kalantari +8
The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential…