Pressure induced crossing of the core-levels in 5d metals

Abstract

Pressure induced interaction between core electrons, the core level crossing (CLC) transition has been observed in hcp Os at P~400 GPa [L. Dubrovinksy, et al., Nature 525, 226-229 (2015)]. In this work, we carry out a systematic study of the influence of pressure on the electronic structure in all metals of the 5d series (Hf,Ta,W,Re,Os,Ir,Pt,Au) using first-principles electronic structure calculations. We have found that CLC is a general effect for this series of metals. While in Pt it occurs at ~1500 GPa, at a pressure substantially higher than in Os, in Ir it occurs already at 80 GPa. Moreover, we predict that in Re the CLC transition may appear at ambient pressure. We analyze the shifts of the CLC transition pressure across the series within the Thomas-Fermi model, and show that the effect has many common features to the atomic collapse in the rare-earth elements.

6 pages, 3 figures

References in corpus (1)

• Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition

Cited by in corpus (3)

• Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation
• High pressure and temperature thermoelasticity of hcp osmium from ab initio quasi-harmonic theory
• Detectability of core level crossing and electronic topological transformations: the case of Osmium