Complex amorphous oxides: property prediction from high throughput DFT and AI for new material search
Michiel J. van Setten, H.F.W. Dekkers, C. Pashartis, Adrian Chasin, Attilio Belmonte, Romain Delhougne, Gouri Sankar Kar, Geoffrey Pourtois
Abstract
To search for the next semiconductor breakthrough, we calculate properties for binary amorphous systems and model to predict them for complex compositions.
Topics & Concepts
Amorphous solidBinary numberProperty (philosophy)ThroughputAmorphous semiconductorsMaterials scienceComputer scienceNanotechnologyChemistryMathematicsOrganic chemistryTelecommunicationsEpistemologyWirelessPhilosophyArithmeticMachine Learning in Materials ScienceElectronic and Structural Properties of OxidesCatalysis and Oxidation Reactions