Elastic Properties of Binary d-Metal Oxides Studied by Hybrid Density Functional Methods

Detailed understanding of the elastic properties and mechanical durability of ceramic materials is crucial for their utilization in advanced microelectronic or micro-electromechanic devices. We have systematically investigated the elastic properties of 97 binary d-metal oxides using hybrid density functional methods. We report the polycrystalline and single-crystal bulk moduli and the symmetrized elastic constants of the studied oxides and compare the elastic properties with experimental information where available. We discuss the periodic trends of several key structure types, namely, rutile, corundum, and rocksalt, in detail. The calculated bulk moduli and elastic constants of the nonmagnetic and magnetic d-metal oxides are in reasonable overall agreement with experiment, but some materials show relatively large discrepancies between the calculated and experimental bulk moduli. In several cases, such as MnO, CoO, NiO, ReO₃, and ZrO₂ (tP6), some of the elastic constants calculated for ideal single crystals at 0 K are clearly different from the experimentally determined elastic constants.