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Structural prediction of host-guest structure in lithium at high pressure
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Chulalongkorn Univ, Fac Sci, ECPRL, Bangkok 10330, Thailand;Chulalongkorn Univ, Fac Sci, PEMRU, Dept Phys, Bangkok 10330, Thailand;Thailand Ctr Excellence Phys, Commiss Higher Educ, 328 Si Ayutthaya Rd, Bangkok 10400, Thailand.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.ORCID iD: 0000-0003-1231-9994
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2018 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 8, article id 5278Article in journal (Refereed) Published
Abstract [en]

Ab initio random structure searching (AIRSS) technique is used to identify the high-pressure phases of lithium (Li). We proposed the transition mechanism from the fcc to host-guest (HG) structures at finite temperature and high pressure. This complex structural phase transformation has been calculated using ab initio lattice dynamics with finite displacement method which confirms the dynamical harmonic stabilization of the HG structure. The electron distribution between the host-host atoms has also been investigated by electron localization function (ELF). The strongly localized electron of p bond has led to the stability of the HG structure. This remarkable result put the HG structure to be a common high-pressure structure among alkali metals.

Place, publisher, year, edition, pages
Nature Publishing Group, 2018. Vol. 8, article id 5278
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Condensed Matter Physics
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URN: urn:nbn:se:uu:diva-354349DOI: 10.1038/s41598-018-23473-5ISI: 000428367600009PubMedID: 29588486OAI: oai:DiVA.org:uu-354349DiVA, id: diva2:1228742
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Swedish Research CouncilAvailable from: 2018-06-28 Created: 2018-06-28 Last updated: 2018-06-28Bibliographically approved

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