First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba)
From first-principles calculations, we predict four new intercalated hexagonal XBC (X = Mg, Ca, Sr, Ba) compounds to be dynamically stable and phonon-mediated superconductors. These compounds form a LiBC like structure but are metallic. The calculated superconducting critical temperature, T c , of M...
Gespeichert in:
| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2019-04, Vol.21 (17), p.8767-8773 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 8773 |
|---|---|
| container_issue | 17 |
| container_start_page | 8767 |
| container_title | Physical chemistry chemical physics : PCCP |
| container_volume | 21 |
| creator | Haque, Enamul Hossain, M. Anwar Stampfl, Catherine |
| description | From first-principles calculations, we predict four new intercalated hexagonal XBC (X = Mg, Ca, Sr, Ba) compounds to be dynamically stable and phonon-mediated superconductors. These compounds form a LiBC like structure but are metallic. The calculated superconducting critical temperature,
T
c
, of MgBC is 51 K. The strong attractive interaction between σ-bonding electrons and the B
1g
phonon mode gives rise to a larger electron-phonon coupling constant (1.135) and hence high
T
c
; notably, higher than that of MgB
2
. The other compounds have a low superconducting critical temperature (4-17 K) due to the interaction between σ-bonding electrons and low energy phonons (E
2u
modes). Due to their energetic and dynamic stability, we envisage that these compounds can be synthesized experimentally.
The calculated superconducting critical temperature (
T
c
) of MgBC is 51 K; notably, higher than that of MgB
2
. |
| doi_str_mv | 10.1039/c8cp07634k |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1039_C8CP07634K</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2214370298</sourcerecordid><originalsourceid>FETCH-LOGICAL-c400t-2d32e8ef3fbb731e680aa4f1485eaa25fe6840053b79e4917327b2237163783a3</originalsourceid><addsrcrecordid>eNp90U1LxDAQBuAgit8X70rEi8pWk0zapAcPWvxCRUEFD0JJ01S77jY1aQX_vdHVFTx4yjDzMAxvEFqjZI8SSPe11C0RCfCXGbRIeQJRSiSfndYiWUBL3g8JITSmMI8WgKSJlIIvoseT2vkual3d6LodGY9bZ8pad7VtsK1w-2wb20Tj0FOdKbHvW-O0bco-kLe6e8d1gx-OMrz9gA_w1dMAZ2qAb90AH6mdFTRXqZE3q9_vMro_Ob7LzqLL69Pz7PAy0pyQLmIlMCNNBVVRCKAmkUQpXlEuY6MUi6vQCTCGQqSGp1QAEwVjIGgCQoKCZbQ92ds6-9ob3-Xj2mszGqnG2N7njBFBYxGDCHTrDx3a3jXhuqAoB0FYKoPanSjtrPfOVHkIaKzce05J_pl5nsns5ivzi4A3vlf2RchpSn9CDmBzApzX0-nvp-VtWQWz_p-BDwlTjh8</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2214370298</pqid></control><display><type>article</type><title>First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba)</title><source>Royal Society Of Chemistry Journals</source><source>Alma/SFX Local Collection</source><creator>Haque, Enamul ; Hossain, M. Anwar ; Stampfl, Catherine</creator><creatorcontrib>Haque, Enamul ; Hossain, M. Anwar ; Stampfl, Catherine</creatorcontrib><description>From first-principles calculations, we predict four new intercalated hexagonal XBC (X = Mg, Ca, Sr, Ba) compounds to be dynamically stable and phonon-mediated superconductors. These compounds form a LiBC like structure but are metallic. The calculated superconducting critical temperature,
T
c
, of MgBC is 51 K. The strong attractive interaction between σ-bonding electrons and the B
1g
phonon mode gives rise to a larger electron-phonon coupling constant (1.135) and hence high
T
c
; notably, higher than that of MgB
2
. The other compounds have a low superconducting critical temperature (4-17 K) due to the interaction between σ-bonding electrons and low energy phonons (E
2u
modes). Due to their energetic and dynamic stability, we envisage that these compounds can be synthesized experimentally.
The calculated superconducting critical temperature (
T
c
) of MgBC is 51 K; notably, higher than that of MgB
2
.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c8cp07634k</identifier><identifier>PMID: 30968874</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Barium ; Bonding strength ; Calcium ; Dynamic stability ; Electrons ; First principles ; Magnesium compounds ; Mathematical analysis ; Phonons ; Strontium ; Superconductivity ; Transition temperature</subject><ispartof>Physical chemistry chemical physics : PCCP, 2019-04, Vol.21 (17), p.8767-8773</ispartof><rights>Copyright Royal Society of Chemistry 2019</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c400t-2d32e8ef3fbb731e680aa4f1485eaa25fe6840053b79e4917327b2237163783a3</citedby><cites>FETCH-LOGICAL-c400t-2d32e8ef3fbb731e680aa4f1485eaa25fe6840053b79e4917327b2237163783a3</cites><orcidid>0000-0003-4407-1778 ; 0000-0002-5291-7203 ; 0000-0002-8521-7940</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,781,785,27929,27930</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/30968874$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Haque, Enamul</creatorcontrib><creatorcontrib>Hossain, M. Anwar</creatorcontrib><creatorcontrib>Stampfl, Catherine</creatorcontrib><title>First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba)</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>From first-principles calculations, we predict four new intercalated hexagonal XBC (X = Mg, Ca, Sr, Ba) compounds to be dynamically stable and phonon-mediated superconductors. These compounds form a LiBC like structure but are metallic. The calculated superconducting critical temperature,
T
c
, of MgBC is 51 K. The strong attractive interaction between σ-bonding electrons and the B
1g
phonon mode gives rise to a larger electron-phonon coupling constant (1.135) and hence high
T
c
; notably, higher than that of MgB
2
. The other compounds have a low superconducting critical temperature (4-17 K) due to the interaction between σ-bonding electrons and low energy phonons (E
2u
modes). Due to their energetic and dynamic stability, we envisage that these compounds can be synthesized experimentally.
The calculated superconducting critical temperature (
T
c
) of MgBC is 51 K; notably, higher than that of MgB
2
.</description><subject>Barium</subject><subject>Bonding strength</subject><subject>Calcium</subject><subject>Dynamic stability</subject><subject>Electrons</subject><subject>First principles</subject><subject>Magnesium compounds</subject><subject>Mathematical analysis</subject><subject>Phonons</subject><subject>Strontium</subject><subject>Superconductivity</subject><subject>Transition temperature</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp90U1LxDAQBuAgit8X70rEi8pWk0zapAcPWvxCRUEFD0JJ01S77jY1aQX_vdHVFTx4yjDzMAxvEFqjZI8SSPe11C0RCfCXGbRIeQJRSiSfndYiWUBL3g8JITSmMI8WgKSJlIIvoseT2vkual3d6LodGY9bZ8pad7VtsK1w-2wb20Tj0FOdKbHvW-O0bco-kLe6e8d1gx-OMrz9gA_w1dMAZ2qAb90AH6mdFTRXqZE3q9_vMro_Ob7LzqLL69Pz7PAy0pyQLmIlMCNNBVVRCKAmkUQpXlEuY6MUi6vQCTCGQqSGp1QAEwVjIGgCQoKCZbQ92ds6-9ob3-Xj2mszGqnG2N7njBFBYxGDCHTrDx3a3jXhuqAoB0FYKoPanSjtrPfOVHkIaKzce05J_pl5nsns5ivzi4A3vlf2RchpSn9CDmBzApzX0-nvp-VtWQWz_p-BDwlTjh8</recordid><startdate>20190424</startdate><enddate>20190424</enddate><creator>Haque, Enamul</creator><creator>Hossain, M. Anwar</creator><creator>Stampfl, Catherine</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0003-4407-1778</orcidid><orcidid>https://orcid.org/0000-0002-5291-7203</orcidid><orcidid>https://orcid.org/0000-0002-8521-7940</orcidid></search><sort><creationdate>20190424</creationdate><title>First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba)</title><author>Haque, Enamul ; Hossain, M. Anwar ; Stampfl, Catherine</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c400t-2d32e8ef3fbb731e680aa4f1485eaa25fe6840053b79e4917327b2237163783a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Barium</topic><topic>Bonding strength</topic><topic>Calcium</topic><topic>Dynamic stability</topic><topic>Electrons</topic><topic>First principles</topic><topic>Magnesium compounds</topic><topic>Mathematical analysis</topic><topic>Phonons</topic><topic>Strontium</topic><topic>Superconductivity</topic><topic>Transition temperature</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Haque, Enamul</creatorcontrib><creatorcontrib>Hossain, M. Anwar</creatorcontrib><creatorcontrib>Stampfl, Catherine</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Haque, Enamul</au><au>Hossain, M. Anwar</au><au>Stampfl, Catherine</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba)</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2019-04-24</date><risdate>2019</risdate><volume>21</volume><issue>17</issue><spage>8767</spage><epage>8773</epage><pages>8767-8773</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>From first-principles calculations, we predict four new intercalated hexagonal XBC (X = Mg, Ca, Sr, Ba) compounds to be dynamically stable and phonon-mediated superconductors. These compounds form a LiBC like structure but are metallic. The calculated superconducting critical temperature,
T
c
, of MgBC is 51 K. The strong attractive interaction between σ-bonding electrons and the B
1g
phonon mode gives rise to a larger electron-phonon coupling constant (1.135) and hence high
T
c
; notably, higher than that of MgB
2
. The other compounds have a low superconducting critical temperature (4-17 K) due to the interaction between σ-bonding electrons and low energy phonons (E
2u
modes). Due to their energetic and dynamic stability, we envisage that these compounds can be synthesized experimentally.
The calculated superconducting critical temperature (
T
c
) of MgBC is 51 K; notably, higher than that of MgB
2
.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>30968874</pmid><doi>10.1039/c8cp07634k</doi><tpages>7</tpages><orcidid>https://orcid.org/0000-0003-4407-1778</orcidid><orcidid>https://orcid.org/0000-0002-5291-7203</orcidid><orcidid>https://orcid.org/0000-0002-8521-7940</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2019-04, Vol.21 (17), p.8767-8773 |
| issn | 1463-9076 1463-9084 |
| language | eng |
| recordid | cdi_crossref_primary_10_1039_C8CP07634K |
| source | Royal Society Of Chemistry Journals; Alma/SFX Local Collection |
| subjects | Barium Bonding strength Calcium Dynamic stability Electrons First principles Magnesium compounds Mathematical analysis Phonons Strontium Superconductivity Transition temperature |
| title | First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba) |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-16T12%3A05%3A13IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=First-principles%20prediction%20of%20phonon-mediated%20superconductivity%20in%20XBC%20(X%20=%20Mg,%20Ca,%20Sr,%20Ba)&rft.jtitle=Physical%20chemistry%20chemical%20physics%20:%20PCCP&rft.au=Haque,%20Enamul&rft.date=2019-04-24&rft.volume=21&rft.issue=17&rft.spage=8767&rft.epage=8773&rft.pages=8767-8773&rft.issn=1463-9076&rft.eissn=1463-9084&rft_id=info:doi/10.1039/c8cp07634k&rft_dat=%3Cproquest_cross%3E2214370298%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2214370298&rft_id=info:pmid/30968874&rfr_iscdi=true |