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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 University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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.

Place, publisher, year, edition, pages
2018. Vol. 124, no 22, article id 225901
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Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-372926DOI: 10.1063/1.5047251ISI: 000453254000032OAI: oai:DiVA.org:uu-372926DiVA, id: diva2:1277500
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Swedish Research CouncilSwedish Research CouncilAvailable from: 2019-01-10 Created: 2019-01-10 Last updated: 2019-01-10Bibliographically approved

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Luo, WeiAhuja, Rajeev

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