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

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