uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
Superhard Semiconducting Phase of Osmium Tetraboride Stabilizing at 11 GPa
Mahidol Wittayanusorn Sch, Dept Phys, Nakhon Pathom 73170, Thailand.;Commiss Higher Educ, Thailand Ctr Excellence Phys, Bangkok 10400, Thailand..
Commiss Higher Educ, Thailand Ctr Excellence Phys, Bangkok 10400, Thailand.;Chulalongkorn Univ, Fac Sci, Dept Phys, ECPRL, Bangkok 10330, Thailand..
Commiss Higher Educ, Thailand Ctr Excellence Phys, Bangkok 10400, Thailand.;Chulalongkorn Univ, Fac Sci, Dept Phys, ECPRL, Bangkok 10330, Thailand..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden..
2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 40, 23165-23171 p.Article in journal (Refereed) Published
Abstract [en]

Employing a systematic first-principles investigation with crystal structure searching based on an evolutionary algorithm, we have uncovered the, novel phase (P4(2)/nmc) of OsB4 with, a novel superhardness and semiconducting state. In this investigation, metal-to-semiconductor phase transition:is predicted at only a few gigapascals above ambient pressure, i.e, 11 GPa. As a result, the P4(2)/nmc phase, should potentially become a metastable phase at ambient pressure. The Vickers (polycrystalline) hardness and the band gap of the semiconducting phase are calculated to be 60 GPa and 2.90 eV, respectively. These findings indicate that the P4(2)/nmc phase might be a promising superhard-semiconducting material which could be used in cutting and drilling tools, material coating, and other advanced optical technologies. Moreover, under further compression up-to 300 Q-Pa, the semiconducting phase transforms into a metallic P6(3)/mmc phase at 134 GPa, and then another predicted metallic phase with a Circa symmetry emerges beyond 270 GPa. Both dynamic and elastic stabilities are fully investigated to ensure the existence of the predicted phases.

Place, publisher, year, edition, pages
2016. Vol. 120, no 40, 23165-23171 p.
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-307538DOI: 10.1021/acs.jpcc.6b07976ISI: 000385607000044OAI: oai:DiVA.org:uu-307538DiVA: diva2:1047341
Funder
Swedish Research Council
Available from: 2016-11-17 Created: 2016-11-17 Last updated: 2016-11-17Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Ahuja, Rajeev
By organisation
Molecular and Condensed Matter Physics
In the same journal
The Journal of Physical Chemistry C
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 20 hits
ReferencesLink to record
Permanent link

Direct link