Computational Exploration of Stable Heteroanionic Compounds ABOX (A and B are metal; X=S, Se, and Te)

Compared with single anion compounds, such as oxides, chalcogenides, and fluorides, compounds with multiple anions (heteroanionic or mixed-anion) are less explored[1]. Many of the known heteroanionic compounds have been found to have compelling properties and promising applications. High-throughput ab initio screening is an efficient approach for new materials discovery and can significantly accelerate the experimental synthesis by pointing out promising candidates. In this talk, we will demonstrate the use of high-throughput ab initio calculations combined with the Open Quantum Material Database (OQMD) of formation energies to discovery hundreds new synthesizable ABXO (X=S, Se, and Te) compounds. Crystal structures, dynamical stabilities, and promising applications of these oxysulfides compounds for thermoelectric, transparent conductors, and ionic conductors have been explored within first principles framework as well.

Ref.[1] Hiroshi Kageyama, Katsuro Hayashi, Kazuhiko Maeda, J. Paul Attfield, Zenji Hiroi, James M. Rondinelli and Kenneth R. Poeppelmeier, Nat. Commun. 9, 772 (2018).