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

• Published in: arXiv.org
• Main Authors: Tal, Alexey A, Katsnelson, Mikhail I, Ekholm, Marcus, Jönsson, Johan, Dubrovinsky, Leonid, Dubrovinskaia, Natalia, Abrikosov, Igor A
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 24.09.2015
• Subjects: Collapse; Electronic structure; First principles; Gold; Iridium; Physics - Materials Science; Platinum; Pressure; Rare earth elements; Tantalum; Thomas-Fermi model; Transition pressure
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.1509.07433

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.