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Accelerated screening of thermoelectric materials by first-principles computations of electron-phonon scattering
Georgy Samsonidze, Boris Kozinsky
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitte…
Electron-phonon-averaged approximation for first-principles computations of electron relaxation times and transport properties in semiconductor materials
Georgy Samsonidze, Boris Kozinsky
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, bas…
Effects of sublattice symmetry and frustration on ionic transport in garnet solid electrolytes
Boris Kozinsky, Sneha A. Akhade, Pierre Hirel +5
We use rigorous group-theoretic techniques and molecular dynamics to investigate the connection between structural symmetry and ionic conductivity in the garnet family of solid Li-…
AiiDA: Automated Interactive Infrastructure and Database for Computational Science
Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini +2
Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still…