High-pressure structures of yttrium hydrides

In this work, the crystal structures of YH3 and YH4 at high pressure (100-250 GPa) have been explored using a genetic algorithm combined with first-principles calculations. New structures of YH3 with space group symmetries of P21/m and I4/mmm were predicted. The electronic structures and the phonon...

Full description

Saved in:
Bibliographic Details
Published in:Journal of physics. Condensed matter 2017-08, Vol.29 (32), p.325401-325401
Main Authors: Liu, Lu-Lu, Sun, Hui-Juan, Wang, C Z, Lu, Wen-Cai
Format: Article
Language:English
Subjects:
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
high pressure structure
superconductivity
yttrium hydrides
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c484t-137e272465024c03f4b51ab4768c391f08f8f811f20e969028581d0bad4d2bc53
cites cdi_FETCH-LOGICAL-c484t-137e272465024c03f4b51ab4768c391f08f8f811f20e969028581d0bad4d2bc53
container_end_page 325401
container_issue 32
container_start_page 325401
container_title Journal of physics. Condensed matter
container_volume 29
creator Liu, Lu-Lu
Sun, Hui-Juan
Wang, C Z
Lu, Wen-Cai
description In this work, the crystal structures of YH3 and YH4 at high pressure (100-250 GPa) have been explored using a genetic algorithm combined with first-principles calculations. New structures of YH3 with space group symmetries of P21/m and I4/mmm were predicted. The electronic structures and the phonon dispersion properties of various YH3 and YH4 structures at different temperatures and pressures were investigated. Among YH3 phases, the P21/m structure of YH3 was found to have a relatively high superconducting transformation temperature Tc of 19 K at 120 GPa, which is reduced to 9 K at 200 GPa. Other YH3 structures have much lower Tcs. Compared with YH3, the Tc of the YH4 compound is much higher, i.e. 94 K at 120 GPa and 55 K at 200 GPa.
doi_str_mv 10.1088/1361-648X/aa787d
format article
fullrecord <record><control><sourceid>proquest_pubme</sourceid><recordid>TN_cdi_pubmed_primary_28598334</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1908430428</sourcerecordid><originalsourceid>FETCH-LOGICAL-c484t-137e272465024c03f4b51ab4768c391f08f8f811f20e969028581d0bad4d2bc53</originalsourceid><addsrcrecordid>eNp9kM9LwzAYhoMobk7vnmR40cPqvvxomxxlqBMGXhS8hTZNXMfa1CQ97L83o3MnkQTy8fG8L-FB6BrDAwbO55hmOMkY_5wXRc7z6gSNj6tTNAaR0oQLzkbowvsNADBO2TkaEZ4KTikbo9my_lonndPe905PfXC9CnHyU2umuxBc3TfT9a5ydaX9JTozxdbrq8M7QR_PT--LZbJ6e3ldPK4SxTgLCaa5JjlhWQqEKaCGlSkuSpZnXFGBDXATD8aGgBaZgPgbjisoi4pVpFQpnaDbodf6UEuv6qDVWtm21SrI2J7zlEbofoA6Z7977YNsaq_0dlu02vZeYgGcUWCERxQGVDnrvdNGdq5uCreTGORepNxbk3trchAZIzeH9r5sdHUM_JqLwGwAatvJje1dG43813f3B64aSYSkJN6UAZZdZegPwreHnw</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1908430428</pqid></control><display><type>article</type><title>High-pressure structures of yttrium hydrides</title><source>Institute of Physics:Jisc Collections:IOP Publishing Read and Publish 2024-2025 (Reading List)</source><creator>Liu, Lu-Lu ; Sun, Hui-Juan ; Wang, C Z ; Lu, Wen-Cai</creator><creatorcontrib>Liu, Lu-Lu ; Sun, Hui-Juan ; Wang, C Z ; Lu, Wen-Cai ; Ames Lab., Ames, IA (United States)</creatorcontrib><description>In this work, the crystal structures of YH3 and YH4 at high pressure (100-250 GPa) have been explored using a genetic algorithm combined with first-principles calculations. New structures of YH3 with space group symmetries of P21/m and I4/mmm were predicted. The electronic structures and the phonon dispersion properties of various YH3 and YH4 structures at different temperatures and pressures were investigated. Among YH3 phases, the P21/m structure of YH3 was found to have a relatively high superconducting transformation temperature Tc of 19 K at 120 GPa, which is reduced to 9 K at 200 GPa. Other YH3 structures have much lower Tcs. Compared with YH3, the Tc of the YH4 compound is much higher, i.e. 94 K at 120 GPa and 55 K at 200 GPa.</description><identifier>ISSN: 0953-8984</identifier><identifier>EISSN: 1361-648X</identifier><identifier>DOI: 10.1088/1361-648X/aa787d</identifier><identifier>PMID: 28598334</identifier><identifier>CODEN: JCOMEL</identifier><language>eng</language><publisher>England: IOP Publishing</publisher><subject>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ; high pressure structure ; superconductivity ; yttrium hydrides</subject><ispartof>Journal of physics. Condensed matter, 2017-08, Vol.29 (32), p.325401-325401</ispartof><rights>2017 IOP Publishing Ltd</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c484t-137e272465024c03f4b51ab4768c391f08f8f811f20e969028581d0bad4d2bc53</citedby><cites>FETCH-LOGICAL-c484t-137e272465024c03f4b51ab4768c391f08f8f811f20e969028581d0bad4d2bc53</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,776,780,881,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/28598334$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/servlets/purl/1377853$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Liu, Lu-Lu</creatorcontrib><creatorcontrib>Sun, Hui-Juan</creatorcontrib><creatorcontrib>Wang, C Z</creatorcontrib><creatorcontrib>Lu, Wen-Cai</creatorcontrib><creatorcontrib>Ames Lab., Ames, IA (United States)</creatorcontrib><title>High-pressure structures of yttrium hydrides</title><title>Journal of physics. Condensed matter</title><addtitle>JPhysCM</addtitle><addtitle>J. Phys.: Condens. Matter</addtitle><description>In this work, the crystal structures of YH3 and YH4 at high pressure (100-250 GPa) have been explored using a genetic algorithm combined with first-principles calculations. New structures of YH3 with space group symmetries of P21/m and I4/mmm were predicted. The electronic structures and the phonon dispersion properties of various YH3 and YH4 structures at different temperatures and pressures were investigated. Among YH3 phases, the P21/m structure of YH3 was found to have a relatively high superconducting transformation temperature Tc of 19 K at 120 GPa, which is reduced to 9 K at 200 GPa. Other YH3 structures have much lower Tcs. Compared with YH3, the Tc of the YH4 compound is much higher, i.e. 94 K at 120 GPa and 55 K at 200 GPa.</description><subject>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</subject><subject>high pressure structure</subject><subject>superconductivity</subject><subject>yttrium hydrides</subject><issn>0953-8984</issn><issn>1361-648X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp9kM9LwzAYhoMobk7vnmR40cPqvvxomxxlqBMGXhS8hTZNXMfa1CQ97L83o3MnkQTy8fG8L-FB6BrDAwbO55hmOMkY_5wXRc7z6gSNj6tTNAaR0oQLzkbowvsNADBO2TkaEZ4KTikbo9my_lonndPe905PfXC9CnHyU2umuxBc3TfT9a5ydaX9JTozxdbrq8M7QR_PT--LZbJ6e3ldPK4SxTgLCaa5JjlhWQqEKaCGlSkuSpZnXFGBDXATD8aGgBaZgPgbjisoi4pVpFQpnaDbodf6UEuv6qDVWtm21SrI2J7zlEbofoA6Z7977YNsaq_0dlu02vZeYgGcUWCERxQGVDnrvdNGdq5uCreTGORepNxbk3trchAZIzeH9r5sdHUM_JqLwGwAatvJje1dG43813f3B64aSYSkJN6UAZZdZegPwreHnw</recordid><startdate>20170816</startdate><enddate>20170816</enddate><creator>Liu, Lu-Lu</creator><creator>Sun, Hui-Juan</creator><creator>Wang, C Z</creator><creator>Lu, Wen-Cai</creator><general>IOP Publishing</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>OIOZB</scope><scope>OTOTI</scope></search><sort><creationdate>20170816</creationdate><title>High-pressure structures of yttrium hydrides</title><author>Liu, Lu-Lu ; Sun, Hui-Juan ; Wang, C Z ; Lu, Wen-Cai</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c484t-137e272465024c03f4b51ab4768c391f08f8f811f20e969028581d0bad4d2bc53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</topic><topic>high pressure structure</topic><topic>superconductivity</topic><topic>yttrium hydrides</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Liu, Lu-Lu</creatorcontrib><creatorcontrib>Sun, Hui-Juan</creatorcontrib><creatorcontrib>Wang, C Z</creatorcontrib><creatorcontrib>Lu, Wen-Cai</creatorcontrib><creatorcontrib>Ames Lab., Ames, IA (United States)</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>OSTI.GOV - Hybrid</collection><collection>OSTI.GOV</collection><jtitle>Journal of physics. Condensed matter</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Liu, Lu-Lu</au><au>Sun, Hui-Juan</au><au>Wang, C Z</au><au>Lu, Wen-Cai</au><aucorp>Ames Lab., Ames, IA (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>High-pressure structures of yttrium hydrides</atitle><jtitle>Journal of physics. Condensed matter</jtitle><stitle>JPhysCM</stitle><addtitle>J. Phys.: Condens. Matter</addtitle><date>2017-08-16</date><risdate>2017</risdate><volume>29</volume><issue>32</issue><spage>325401</spage><epage>325401</epage><pages>325401-325401</pages><issn>0953-8984</issn><eissn>1361-648X</eissn><coden>JCOMEL</coden><abstract>In this work, the crystal structures of YH3 and YH4 at high pressure (100-250 GPa) have been explored using a genetic algorithm combined with first-principles calculations. New structures of YH3 with space group symmetries of P21/m and I4/mmm were predicted. The electronic structures and the phonon dispersion properties of various YH3 and YH4 structures at different temperatures and pressures were investigated. Among YH3 phases, the P21/m structure of YH3 was found to have a relatively high superconducting transformation temperature Tc of 19 K at 120 GPa, which is reduced to 9 K at 200 GPa. Other YH3 structures have much lower Tcs. Compared with YH3, the Tc of the YH4 compound is much higher, i.e. 94 K at 120 GPa and 55 K at 200 GPa.</abstract><cop>England</cop><pub>IOP Publishing</pub><pmid>28598334</pmid><doi>10.1088/1361-648X/aa787d</doi><tpages>9</tpages><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier ISSN: 0953-8984
ispartof Journal of physics. Condensed matter, 2017-08, Vol.29 (32), p.325401-325401
issn 0953-8984
1361-648X
language eng
recordid cdi_pubmed_primary_28598334
source Institute of Physics:Jisc Collections:IOP Publishing Read and Publish 2024-2025 (Reading List)
subjects CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
high pressure structure
superconductivity
yttrium hydrides
title High-pressure structures of yttrium hydrides
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-07T08%3A12%3A00IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_pubme&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=High-pressure%20structures%20of%20yttrium%20hydrides&rft.jtitle=Journal%20of%20physics.%20Condensed%20matter&rft.au=Liu,%20Lu-Lu&rft.aucorp=Ames%20Lab.,%20Ames,%20IA%20(United%20States)&rft.date=2017-08-16&rft.volume=29&rft.issue=32&rft.spage=325401&rft.epage=325401&rft.pages=325401-325401&rft.issn=0953-8984&rft.eissn=1361-648X&rft.coden=JCOMEL&rft_id=info:doi/10.1088/1361-648X/aa787d&rft_dat=%3Cproquest_pubme%3E1908430428%3C/proquest_pubme%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c484t-137e272465024c03f4b51ab4768c391f08f8f811f20e969028581d0bad4d2bc53%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=1908430428&rft_id=info:pmid/28598334&rfr_iscdi=true