Detectability of core-level crossing and electronic topological transformations: The case of osmium

Abstract

Osmium, the least compressible metal, has recently been observed to undergo abrupt changes in the $c/a$ ratio at extreme pressures. These are claimed to provide evidence for two unusual electronic behaviors: a crossing of the semicore $4f$ and $5p$ levels, and an electronic topological transition. We demonstrate that these two electronic phenomena are readily reproduced and understood in density functional theory, but that neither perturbs the trend in $c/a$ ratio against pressure. Hence the observed anomalies in $c/a$ must have another cause. Osmium is also notable for its high yield stress: the $c/a$ anomalies lie well within the differential strains which osmium can support. We propose that observed $c/a$ changes can arise from mechanical yield of crystallites with strong preferred orientation under high deviatoric stress in the experimental data. We discuss what evidence remains for the more general hypothesis that core-level overlap under pressure can have measurable effects on the crystal structure in any material.