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- Publisher Website: 10.1039/C9CP02362C
- Scopus: eid_2-s2.0-85069772937
- PMID: 31287111
- WOS: WOS:000476603700015
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Article: Pressure-induced Ge2Se3 and Ge3Se4 crystals with low superconducting transition temperatures
Title | Pressure-induced Ge2Se3 and Ge3Se4 crystals with low superconducting transition temperatures |
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Authors | |
Keywords | Crystal structure Density functional theory Electron-phonon interactions Selenium compounds Superconducting transition temperature |
Issue Date | 2019 |
Publisher | Royal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccp |
Citation | Physical Chemistry Chemical Physics, 2019, v. 21 n. 28, p. 15417-15421 How to Cite? |
Abstract | Evolutionary algorithms and density functional theory are applied to investigate the Ge–Se system under pressure. Binary crystalline compounds Ge2Se3 and Ge3Se4 with unconventional stoichiometries are predicted to be energetically and dynamically stable. Ge2Se3 with a space group of R3m(hR5) is predicted to become stable above 5 GPa and exhibit phase transitions at higher pressures. Ge3Se4 is found to become stable from 40 GPa with a body-centred cubic I[4 with combining macron]3d crystal structure. Moreover, the conventional GeSe compound is predicted to become unstable above 50 GPa. By calculating the electron localization function, we show that electrons become more delocalized in Ge2Se3 as pressure increases. On the basis of band structure and electron–phonon coupling computations, Ge2Se3 and Ge3Se4 are shown to be metallic and exhibit superconducting transitions at low temperatures. |
Persistent Identifier | http://hdl.handle.net/10722/283386 |
ISSN | 2021 Impact Factor: 3.945 2020 SCImago Journal Rankings: 1.053 |
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 | 2020-06-22T02:55:47Z | - |
dc.date.available | 2020-06-22T02:55:47Z | - |
dc.date.issued | 2019 | - |
dc.identifier.citation | Physical Chemistry Chemical Physics, 2019, v. 21 n. 28, p. 15417-15421 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | http://hdl.handle.net/10722/283386 | - |
dc.description.abstract | Evolutionary algorithms and density functional theory are applied to investigate the Ge–Se system under pressure. Binary crystalline compounds Ge2Se3 and Ge3Se4 with unconventional stoichiometries are predicted to be energetically and dynamically stable. Ge2Se3 with a space group of R3m(hR5) is predicted to become stable above 5 GPa and exhibit phase transitions at higher pressures. Ge3Se4 is found to become stable from 40 GPa with a body-centred cubic I[4 with combining macron]3d crystal structure. Moreover, the conventional GeSe compound is predicted to become unstable above 50 GPa. By calculating the electron localization function, we show that electrons become more delocalized in Ge2Se3 as pressure increases. On the basis of band structure and electron–phonon coupling computations, Ge2Se3 and Ge3Se4 are shown to be metallic and exhibit superconducting transitions at low temperatures. | - |
dc.language | eng | - |
dc.publisher | Royal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccp | - |
dc.relation.ispartof | Physical Chemistry Chemical Physics | - |
dc.subject | Crystal structure | - |
dc.subject | Density functional theory | - |
dc.subject | Electron-phonon interactions | - |
dc.subject | Selenium compounds | - |
dc.subject | Superconducting transition temperature | - |
dc.title | Pressure-induced Ge2Se3 and Ge3Se4 crystals with low superconducting transition temperatures | - |
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 | 10.1039/C9CP02362C | - |
dc.identifier.pmid | 31287111 | - |
dc.identifier.scopus | eid_2-s2.0-85069772937 | - |
dc.identifier.hkuros | 310524 | - |
dc.identifier.volume | 21 | - |
dc.identifier.issue | 28 | - |
dc.identifier.spage | 15417 | - |
dc.identifier.epage | 15421 | - |
dc.identifier.isi | WOS:000476603700015 | - |
dc.publisher.place | United Kingdom | - |
dc.identifier.issnl | 1463-9076 | - |