High-throughput inverse design and Bayesian optimization of functionalities: spin splitting in two-dimensional compounds

Abstract

Measurement(s) Spin polarized and spin-orbit coupling band structures • Spin-splitting type at the valence and/or conduction bands Technology Type(s) Density functional theory • Bayesian optimization and High-throughput calculations Factor Type(s) Atomic composition and stoichiometry of two-dimensional compounds • Crystalline structure of two-dimensional compounds