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Revealing an unusual transparent phase of superhard iron tetraboride under high pressure
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2014 (English)In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 111, no 48, 17050-17053 p.Article in journal (Refereed) Published
Abstract [en]

First principles-based electronic structure calculations of super-hard iron tetraboride (FeB4) under high pressure have been undertaken in this study. Starting with a "conventional" superconducting phase of this material under high pressure leads to an unexpected phase transition toward a semiconducting one. This transition occurred at 53.7 GPa, and this pressure acts as a demarcation between two distinct crystal symmetries, metallic orthorhombic and semiconducting tetragonal phases, with Pnnm and I4(1)/acd space groups, respectively. In this work, the electron-phonon coupling-derived superconducting T-c has been determined up to 60 GPa and along with optical band gap variation with increasing pressure up to 300 GPa. The dynamic stability has been confirmed by phonon dispersion calculations throughout this study.

Place, publisher, year, edition, pages
2014. Vol. 111, no 48, 17050-17053 p.
Keyword [en]
metal-semiconductor phase transition, superhard material, first principle study, high pressure, superconductivity
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-158269DOI: 10.1073/pnas.1419244111ISI: 000345920800029PubMedID: 25404295Scopus ID: 2-s2.0-84914125313OAI: oai:DiVA.org:kth-158269DiVA: diva2:778128
Funder
Carl Tryggers foundation Swedish Research CouncilSwedish Energy Agency
Note

QC 20150109

Available from: 2015-01-09 Created: 2015-01-07 Last updated: 2017-12-05Bibliographically approved

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