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cond-mat.mtrl-sci2018★ 17 cited
High-throughput study of the static dielectric constant at high temperatures in oxide and fluoride cubic perovskites
Ambroise van Roekeghem, Jesús Carrete, Stefano Curtarolo +1
Using finite-temperature phonon calculations and the Lyddane-Sachs-Teller relations, we calculate ab initio the static dielectric constants of 78 semiconducting oxides and fluoride…
cond-mat.mtrl-sci2017
Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus Ab Initio Methods
Fleur Legrain, Jesús Carrete, Ambroise van Roekeghem +2
Machine learning (ML) is increasingly becoming a helpful tool in the search for novel functional compounds. Here we use classification via random forests to predict the stability o…