Long- and Short-Range Anion Order in SrTiO${}_{3-x}$H${}_x$ Perovskite Oxyhydrides: DFT+$U$ Sensitivity and HSE06 Cluster Expansion

Tzu-chen Liu, Chris Wolverton

Anion ordering in perovskite oxyhydrides can remain significant even in disordered states, particularly at non-dilute hydrogen concentrations. Nevertheless, hydride substitution po…