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The ideal commensurate value of Sc and the superconducting phase under high pressure
Chulalongkorn Univ, ECPRL, Dept Phys, Fac Sci, Bangkok 10330, Thailand.;Chulalongkorn Univ, PEMRU, Dept Phys, Fac Sci, Bangkok 10330, Thailand..
Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, Box 516, S-75120 Uppsala, Sweden..
Chulalongkorn Univ, ECPRL, Dept Phys, Fac Sci, Bangkok 10330, Thailand.;Chulalongkorn Univ, PEMRU, Dept Phys, Fac Sci, Bangkok 10330, Thailand..
Chulalongkorn Univ, ECPRL, Dept Phys, Fac Sci, Bangkok 10330, Thailand.;Chulalongkorn Univ, PEMRU, Dept Phys, Fac Sci, Bangkok 10330, Thailand..
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2018 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 124, no 22, article id 225901Article in journal (Refereed) Published
Abstract [en]

The host-guest structure of scandium is described as being built of two penetrating substructures with the incommensurate periods of the channels along the c axis. We present the ideal commensurate value of 4/3 in Sc-II using ab initio calculations. We reveal that the 3c(H) and 4c(G) structures do interpenetrate and combine to the commensurate value of 4/3 of Sc-II at a pressure of 70 GPa. Ab initio molecular dynamics confirms the stability of the commensurate value 4/3 of the host-guest structure at 300 K and 72 GPa. The pressure-induced structural phase transitions in scandium under high pressure up to 200 GPa are investigated. We use ab initio random structure searching to predict the crystal structure of Sc-III: it is the tetragonal structure with space group P4(1)2(1)2. Our calculations show that superconductivity arises in the P4(1)2(1)2 structure. This high pressure structure is not only a superconducting phase but also has been reported for the first time in this group of elements. Published by AIP Publishing.

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2018. Vol. 124, no 22, article id 225901
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Chemical Sciences
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URN: urn:nbn:se:kth:diva-240999DOI: 10.1063/1.5047251ISI: 000453254000032Scopus ID: 2-s2.0-85058475370OAI: oai:DiVA.org:kth-240999DiVA, id: diva2:1276832
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QC 20190109

Available from: 2019-01-09 Created: 2019-01-09 Last updated: 2019-01-09Bibliographically approved

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Ahuja, Rajeev

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