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- Publisher Website: 10.1088/1361-648X/abe607
- Scopus: eid_2-s2.0-85105413775
- PMID: 33578406
- WOS: WOS:000645014000001
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Article: Pressure-induced electrides and metallic phases in the Y-Cl system
Title | Pressure-induced electrides and metallic phases in the Y-Cl system |
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Authors | |
Keywords | Y–Cl electride evolutionary algorithm first-principles high-pressure |
Issue Date | 2021 |
Publisher | Institute of Physics Publishing. The Journal's web site is located at http://www.iop.org/Journals/jpcm |
Citation | Journal of Physics: Condensed Matter, 2021, v. 33, p. article no. 215401 How to Cite? |
Abstract | Pressure can profoundly change the electronic structure, leading to the formation of new phases and materials with exotic properties. Herein, using evolutionary algorithms and density functional theory, we systematically investigate the behaviour of materials in the yttrium–chlorine binary system under pressure. Electrons are found to be spatially confined at low pressures in yttrium chlorides and tend to form new electrides. In particular, a novel yttrium chloride, Y3Cl2, is predicted to be thermodynamically and lattice dynamically stable at approximately 10 GPa. Further analyses of the electron localization function and partial charge density identify trigonal Y3Cl2 as a new 2D high-pressure electride with partially localized electrons contributing to the conduction. By further increasing the pressure, electrons in the yttrium–chlorine binary system tend to delocalize with the electrides decomposing into two new compounds (Y2Cl and YCl2) and a new YCl phase (space group P63/mmc) above 20 GPa. These newly discovered phases are all metallic in their stable pressure range according to band structure simulations without interstitial electron localization. The discovery of these unconventional yttrium chlorides may inspire strategies to search for low-pressure electrides in other rare-earth halogenide systems. |
Persistent Identifier | http://hdl.handle.net/10722/300678 |
ISSN | 2023 Impact Factor: 2.3 2023 SCImago Journal Rankings: 0.676 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Yu, H | - |
dc.contributor.author | Chen, Y | - |
dc.date.accessioned | 2021-06-18T14:55:25Z | - |
dc.date.available | 2021-06-18T14:55:25Z | - |
dc.date.issued | 2021 | - |
dc.identifier.citation | Journal of Physics: Condensed Matter, 2021, v. 33, p. article no. 215401 | - |
dc.identifier.issn | 0953-8984 | - |
dc.identifier.uri | http://hdl.handle.net/10722/300678 | - |
dc.description.abstract | Pressure can profoundly change the electronic structure, leading to the formation of new phases and materials with exotic properties. Herein, using evolutionary algorithms and density functional theory, we systematically investigate the behaviour of materials in the yttrium–chlorine binary system under pressure. Electrons are found to be spatially confined at low pressures in yttrium chlorides and tend to form new electrides. In particular, a novel yttrium chloride, Y3Cl2, is predicted to be thermodynamically and lattice dynamically stable at approximately 10 GPa. Further analyses of the electron localization function and partial charge density identify trigonal Y3Cl2 as a new 2D high-pressure electride with partially localized electrons contributing to the conduction. By further increasing the pressure, electrons in the yttrium–chlorine binary system tend to delocalize with the electrides decomposing into two new compounds (Y2Cl and YCl2) and a new YCl phase (space group P63/mmc) above 20 GPa. These newly discovered phases are all metallic in their stable pressure range according to band structure simulations without interstitial electron localization. The discovery of these unconventional yttrium chlorides may inspire strategies to search for low-pressure electrides in other rare-earth halogenide systems. | - |
dc.language | eng | - |
dc.publisher | Institute of Physics Publishing. The Journal's web site is located at http://www.iop.org/Journals/jpcm | - |
dc.relation.ispartof | Journal of Physics: Condensed Matter | - |
dc.rights | Journal of Physics: Condensed Matter. Copyright © Institute of Physics Publishing. | - |
dc.rights | This is an author-created, un-copyedited version of an article published in [insert name of journal]. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://dx.doi.org/[insert DOI]. | - |
dc.subject | Y–Cl | - |
dc.subject | electride | - |
dc.subject | evolutionary algorithm | - |
dc.subject | first-principles | - |
dc.subject | high-pressure | - |
dc.title | Pressure-induced electrides and metallic phases in the Y-Cl system | - |
dc.type | Article | - |
dc.identifier.email | Yu, H: huleiyu@hku.hk | - |
dc.identifier.email | Chen, Y: yuechen@hku.hk | - |
dc.identifier.authority | Chen, Y=rp01925 | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1088/1361-648X/abe607 | - |
dc.identifier.pmid | 33578406 | - |
dc.identifier.scopus | eid_2-s2.0-85105413775 | - |
dc.identifier.hkuros | 322980 | - |
dc.identifier.volume | 33 | - |
dc.identifier.spage | article no. 215401 | - |
dc.identifier.epage | article no. 215401 | - |
dc.identifier.isi | WOS:000645014000001 | - |
dc.publisher.place | United Kingdom | - |