Quantifying the stability of the anion ordering in SrVO${}_2$H

Abstract

We investigate a text-book mixed-anion compound SrVO${}_2$H using first-principles calculation, to theoretically pin down the factors that stabilize its anion ordering. We find that the $trans$ preference by the characteristic crystal field in the VO${}_4$H${}_2$ octahedron in addition to a coherent shrinkage along the V-H-V direction, taking place when such direction is consistent among neighboring hydrogens, stabilize the anion ordering observed in experiment. Our study gives an important clue for controlling the anion ordering in transition metal oxyhydrides.

7 pages, 5 figures