Structural stability of CuAl2O4 under pressure

Abstract

Abstract Structural properties of CuAl2O4, which was recently argued to show unusual suppression of the Jahn–Teller distortions by the spin–orbit coupling, are investigated under pressures up to 6 GPa. Analysis of x-ray powder diffraction experiments shows that CuAl2O4 gets unstable and decomposes onto CuO and Al2O3 at pressures ∼6 GPa and temperature ∼1000 K. This finding is complemented by the density-functional theory + U + spin–orbit coupling calculations, which demonstrate that this instability is partially driven by a (relatively) large compressibility of strongly Jahn–Teller distorted CuO.