High-pressure crystal structures and superconductivity of Stannane (SnHâ)
There is great interest in the exploration of hydrogen-rich compounds upon strong compression where they can become superconductors. Stannane (SnHâ) has been proposed to be a potential high-temperature superconductor under pressure, but its high-pressure crystal structures, fundamental for the und...
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| Veröffentlicht in: | Proceedings of the National Academy of Sciences - PNAS 2010-01, Vol.107 (4), p.1317-1320 |
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| creator | Gao, Guoying Oganov, Artem R Li, Peifang Li, Zhenwei Wang, Hui Cui, Tian Ma, Yanming Bergara, Aitor Lyakhov, Andriy O Iitaka, Toshiaki Zou, Guangtian |
| description | There is great interest in the exploration of hydrogen-rich compounds upon strong compression where they can become superconductors. Stannane (SnHâ) has been proposed to be a potential high-temperature superconductor under pressure, but its high-pressure crystal structures, fundamental for the understanding of superconductivity, remain unsolved. Using an ab initio evolutionary algorithm for crystal structure prediction, we propose the existence of two unique high-pressure metallic phases having space groups Ama2 and P6â/mmc, which both contain hexagonal layers of Sn atoms and semimolecular (perhydride) Hâ units. Enthalpy calculations reveal that the Ama2 and P6â/mmc structures are stable at 96-180 GPa and above 180 GPa, respectively, while below 96 GPa SnHâ is unstable with respect to elemental decomposition. The application of the Allen-Dynes modified McMillan equation reveals high superconducting temperatures of 15-22 K for the Ama2 phase at 120 GPa and 52-62 K for the P6â/mmc phase at 200 GPa. |
| doi_str_mv | 10.1073/pnas.0908342107 |
| format | Article |
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Stannane (SnHâ) has been proposed to be a potential high-temperature superconductor under pressure, but its high-pressure crystal structures, fundamental for the understanding of superconductivity, remain unsolved. Using an ab initio evolutionary algorithm for crystal structure prediction, we propose the existence of two unique high-pressure metallic phases having space groups Ama2 and P6â/mmc, which both contain hexagonal layers of Sn atoms and semimolecular (perhydride) Hâ units. Enthalpy calculations reveal that the Ama2 and P6â/mmc structures are stable at 96-180 GPa and above 180 GPa, respectively, while below 96 GPa SnHâ is unstable with respect to elemental decomposition. The application of the Allen-Dynes modified McMillan equation reveals high superconducting temperatures of 15-22 K for the Ama2 phase at 120 GPa and 52-62 K for the P6â/mmc phase at 200 GPa.</description><identifier>ISSN: 0027-8424</identifier><identifier>EISSN: 1091-6490</identifier><identifier>DOI: 10.1073/pnas.0908342107</identifier><identifier>PMID: 20080576</identifier><language>eng</language><publisher>United States: National Academy of Sciences</publisher><subject>Algorithms ; Atoms ; Chemical compounds ; Crystal structure ; Electrical phases ; Electronic structure ; enthalpy ; equations ; High pressure ; High temperature superconductors ; Hydrogen ; Phonons ; Physical Sciences ; prediction ; Superconductivity ; Superconductors ; temperature ; tin ; Water pressure</subject><ispartof>Proceedings of the National Academy of Sciences - PNAS, 2010-01, Vol.107 (4), p.1317-1320</ispartof><rights>Copyright National Academy of Sciences Jan 26, 2010</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a577t-d63cca01e5876bf60aec65e2093e5b22bd90a9eb6e671ece49a3612c19824bc63</citedby><cites>FETCH-LOGICAL-a577t-d63cca01e5876bf60aec65e2093e5b22bd90a9eb6e671ece49a3612c19824bc63</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://www.pnas.org/content/107/4.cover.gif</thumbnail><linktopdf>$$Uhttps://www.jstor.org/stable/pdf/40536325$$EPDF$$P50$$Gjstor$$H</linktopdf><linktohtml>$$Uhttps://www.jstor.org/stable/40536325$$EHTML$$P50$$Gjstor$$H</linktohtml><link.rule.ids>230,315,729,782,786,805,887,27933,27934,53800,53802,58026,58259</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/20080576$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Gao, Guoying</creatorcontrib><creatorcontrib>Oganov, Artem R</creatorcontrib><creatorcontrib>Li, Peifang</creatorcontrib><creatorcontrib>Li, Zhenwei</creatorcontrib><creatorcontrib>Wang, Hui</creatorcontrib><creatorcontrib>Cui, Tian</creatorcontrib><creatorcontrib>Ma, Yanming</creatorcontrib><creatorcontrib>Bergara, Aitor</creatorcontrib><creatorcontrib>Lyakhov, Andriy O</creatorcontrib><creatorcontrib>Iitaka, Toshiaki</creatorcontrib><creatorcontrib>Zou, Guangtian</creatorcontrib><title>High-pressure crystal structures and superconductivity of Stannane (SnHâ)</title><title>Proceedings of the National Academy of Sciences - PNAS</title><addtitle>Proc Natl Acad Sci U S A</addtitle><description>There is great interest in the exploration of hydrogen-rich compounds upon strong compression where they can become superconductors. Stannane (SnHâ) has been proposed to be a potential high-temperature superconductor under pressure, but its high-pressure crystal structures, fundamental for the understanding of superconductivity, remain unsolved. Using an ab initio evolutionary algorithm for crystal structure prediction, we propose the existence of two unique high-pressure metallic phases having space groups Ama2 and P6â/mmc, which both contain hexagonal layers of Sn atoms and semimolecular (perhydride) Hâ units. Enthalpy calculations reveal that the Ama2 and P6â/mmc structures are stable at 96-180 GPa and above 180 GPa, respectively, while below 96 GPa SnHâ is unstable with respect to elemental decomposition. The application of the Allen-Dynes modified McMillan equation reveals high superconducting temperatures of 15-22 K for the Ama2 phase at 120 GPa and 52-62 K for the P6â/mmc phase at 200 GPa.</description><subject>Algorithms</subject><subject>Atoms</subject><subject>Chemical compounds</subject><subject>Crystal structure</subject><subject>Electrical phases</subject><subject>Electronic structure</subject><subject>enthalpy</subject><subject>equations</subject><subject>High pressure</subject><subject>High temperature superconductors</subject><subject>Hydrogen</subject><subject>Phonons</subject><subject>Physical Sciences</subject><subject>prediction</subject><subject>Superconductivity</subject><subject>Superconductors</subject><subject>temperature</subject><subject>tin</subject><subject>Water pressure</subject><issn>0027-8424</issn><issn>1091-6490</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNpdkc1u1DAUhS0EokNhzQqI2ACLtNc_seMNEqqAQapgMXRtOY4zzShjp7ZTabaIJ-FRyovhaMq0sLJ07neP79FB6DmGEwyCno5OxxOQUFNGsvAALTBIXHIm4SFaABBR1oywI_Qkxg0AyKqGx-iIANRQCb5AX5f9-rIcg41xCrYwYReTHoqYwmRSVmKhXVvEabTBeNdmsb_u067wXbFK2jntbPF25Za_f938uPn57il61Okh2me37zG6-PTx-9myPP_2-cvZh_NSV0KksuXUGA3YVrXgTcdBW8MrS0BSWzWENK0ELW3DLRfYGsukphwTg2VNWGM4PUbv977j1Gxta6xLQQ9qDP1Wh53yulf_Tlx_qdb-WpFsQNls8ObWIPirycaktn00dhhyID9FJWj-sJKMZfL1f-TGT8HldIoAplRSCRk63UMm-BiD7Q6nYFBzU2puSt01lTde3k9w4P9Wcw-YN-_shGIKUzw7vNgDm5h8OBAMKsopqfL81X7eaa_0OvRRXazyyRwA15IKRv8Aibmu4w</recordid><startdate>20100126</startdate><enddate>20100126</enddate><creator>Gao, Guoying</creator><creator>Oganov, Artem R</creator><creator>Li, Peifang</creator><creator>Li, Zhenwei</creator><creator>Wang, Hui</creator><creator>Cui, Tian</creator><creator>Ma, Yanming</creator><creator>Bergara, Aitor</creator><creator>Lyakhov, Andriy O</creator><creator>Iitaka, Toshiaki</creator><creator>Zou, Guangtian</creator><general>National Academy of Sciences</general><general>National Acad Sciences</general><scope>FBQ</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QG</scope><scope>7QL</scope><scope>7QP</scope><scope>7QR</scope><scope>7SN</scope><scope>7SS</scope><scope>7T5</scope><scope>7TK</scope><scope>7TM</scope><scope>7TO</scope><scope>7U9</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>H94</scope><scope>M7N</scope><scope>P64</scope><scope>RC3</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20100126</creationdate><title>High-pressure crystal structures and superconductivity of Stannane (SnHâ)</title><author>Gao, Guoying ; 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Stannane (SnHâ) has been proposed to be a potential high-temperature superconductor under pressure, but its high-pressure crystal structures, fundamental for the understanding of superconductivity, remain unsolved. Using an ab initio evolutionary algorithm for crystal structure prediction, we propose the existence of two unique high-pressure metallic phases having space groups Ama2 and P6â/mmc, which both contain hexagonal layers of Sn atoms and semimolecular (perhydride) Hâ units. Enthalpy calculations reveal that the Ama2 and P6â/mmc structures are stable at 96-180 GPa and above 180 GPa, respectively, while below 96 GPa SnHâ is unstable with respect to elemental decomposition. 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| subjects | Algorithms Atoms Chemical compounds Crystal structure Electrical phases Electronic structure enthalpy equations High pressure High temperature superconductors Hydrogen Phonons Physical Sciences prediction Superconductivity Superconductors temperature tin Water pressure |
| title | High-pressure crystal structures and superconductivity of Stannane (SnHâ) |
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