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Stabilizing a hexagonal Ru2C via Lifshitz transition under pressure
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University.
2013 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 103, no 25, 251901- p.Article in journal (Refereed) Published
Abstract [en]

A unique type of heavy transition metal carbide Ru2C was synthesized experimentally at high pressure-high temperature and consequently quenched to ambient condition. The dynamical stability study reveals the instability at ambient condition. We have found that it can be stabilized from 30 to 110 GPa. The stronger 4d-2p hybridization and the formation of a cage like Fermi surface do impact the stability. The mixed bands primarily 2p characteristic weighted crossing the Fermi level form a Fermi surface piece at Gamma point under pressure. The clear change of topology of Fermi surface verifies the Lifshitz transition from ambient condition to high pressure.

Place, publisher, year, edition, pages
2013. Vol. 103, no 25, 251901- p.
Keyword [en]
Initio Molecular-Dynamics, Metal, Rhenium, Osmium
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Other Physics Topics
Identifiers
URN: urn:nbn:se:kth:diva-140930DOI: 10.1063/1.4850195ISI: 000329973800027Scopus ID: 2-s2.0-84891450520OAI: oai:DiVA.org:kth-140930DiVA: diva2:693423
Funder
Carl Tryggers foundation Swedish Research Council
Note

QC 20140204

Available from: 2014-02-04 Created: 2014-02-04 Last updated: 2017-12-06Bibliographically approved

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