Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)
The band structure and bandgap of Ta 2 O 5 are extremely controversial issues. Herein, the use of a hybrid functional reduces the error in bandgap estimation from 95% to 5% resulting in a bandgap of 3.7 eV. This is expected to help controlling the electronic and structural properties of the material...
Gespeichert in:
| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2013-02, Vol.15 (5), p.1352-1357 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 1357 |
|---|---|
| container_issue | 5 |
| container_start_page | 1352 |
| container_title | Physical chemistry chemical physics : PCCP |
| container_volume | 15 |
| creator | Nashed, Ramy Hassan, Walid M. I Ismail, Yehea Allam, Nageh K |
| description | The band structure and bandgap of Ta
2
O
5
are extremely controversial issues. Herein, the use of a hybrid functional reduces the error in bandgap estimation from 95% to 5% resulting in a bandgap of 3.7 eV. This is expected to help controlling the electronic and structural properties of the material.
Ta
2
O
5
: the challenging puzzle of polymorphism and bandgap made simple with DFT. |
| doi_str_mv | 10.1039/c2cp43492j |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1273204783</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1273204783</sourcerecordid><originalsourceid>FETCH-LOGICAL-c365t-b7af199ad659eaad038a8549303b3c0fad9cdcc844e342ffa2cdf133f9ecad543</originalsourceid><addsrcrecordid>eNp90U1PGzEQBmCroiqU9tI7yBwqAVJa2-P98LGKoBRFSg9wXk3GNiza7C62FzX_vhsSkhsn25pnxvJrxr5J8UMKMD9JUa9BG_X0gR1JncPEiFIf7PZFfsg-x_gkhJCZhE_sUIHSkOfyiPn7NuCLa5q6feDp0fG6TS70Da545zmFVUzY8JjCQGkIjmNruWscpdC1NfHF-ryvji0J27FjWPLuX20dP79DNc8uvrCPHpvovm7XY3Z_fXU3vZnM5r__TH_NJgR5liaLAr00Bm2eGYdoBZRYZtqAgAWQ8GgNWaJSawdaeY-KrJcA3jhCm2k4ZuebuX3ongcXU7WsI43Pw9Z1Q6ykKkAJXZQw0ssNpdDFGJyv-lAvMawqKap1rtVUTf--5no74tPt3GGxdHZH34IcwfctwEjY-IAt1XHvCpmVyqxvPdu4EGlX3X9g1Vs_mpP3DPwHtwOW7A</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1273204783</pqid></control><display><type>article</type><title>Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)</title><source>Royal Society Of Chemistry Journals 2008-</source><source>Alma/SFX Local Collection</source><creator>Nashed, Ramy ; Hassan, Walid M. I ; Ismail, Yehea ; Allam, Nageh K</creator><creatorcontrib>Nashed, Ramy ; Hassan, Walid M. I ; Ismail, Yehea ; Allam, Nageh K</creatorcontrib><description>The band structure and bandgap of Ta
2
O
5
are extremely controversial issues. Herein, the use of a hybrid functional reduces the error in bandgap estimation from 95% to 5% resulting in a bandgap of 3.7 eV. This is expected to help controlling the electronic and structural properties of the material.
Ta
2
O
5
: the challenging puzzle of polymorphism and bandgap made simple with DFT.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c2cp43492j</identifier><identifier>PMID: 23243661</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Chemistry ; Exact sciences and technology ; General and physical chemistry</subject><ispartof>Physical chemistry chemical physics : PCCP, 2013-02, Vol.15 (5), p.1352-1357</ispartof><rights>2014 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c365t-b7af199ad659eaad038a8549303b3c0fad9cdcc844e342ffa2cdf133f9ecad543</citedby><cites>FETCH-LOGICAL-c365t-b7af199ad659eaad038a8549303b3c0fad9cdcc844e342ffa2cdf133f9ecad543</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=27158293$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/23243661$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Nashed, Ramy</creatorcontrib><creatorcontrib>Hassan, Walid M. I</creatorcontrib><creatorcontrib>Ismail, Yehea</creatorcontrib><creatorcontrib>Allam, Nageh K</creatorcontrib><title>Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>The band structure and bandgap of Ta
2
O
5
are extremely controversial issues. Herein, the use of a hybrid functional reduces the error in bandgap estimation from 95% to 5% resulting in a bandgap of 3.7 eV. This is expected to help controlling the electronic and structural properties of the material.
Ta
2
O
5
: the challenging puzzle of polymorphism and bandgap made simple with DFT.</description><subject>Chemistry</subject><subject>Exact sciences and technology</subject><subject>General and physical chemistry</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><recordid>eNp90U1PGzEQBmCroiqU9tI7yBwqAVJa2-P98LGKoBRFSg9wXk3GNiza7C62FzX_vhsSkhsn25pnxvJrxr5J8UMKMD9JUa9BG_X0gR1JncPEiFIf7PZFfsg-x_gkhJCZhE_sUIHSkOfyiPn7NuCLa5q6feDp0fG6TS70Da545zmFVUzY8JjCQGkIjmNruWscpdC1NfHF-ryvji0J27FjWPLuX20dP79DNc8uvrCPHpvovm7XY3Z_fXU3vZnM5r__TH_NJgR5liaLAr00Bm2eGYdoBZRYZtqAgAWQ8GgNWaJSawdaeY-KrJcA3jhCm2k4ZuebuX3ongcXU7WsI43Pw9Z1Q6ykKkAJXZQw0ssNpdDFGJyv-lAvMawqKap1rtVUTf--5no74tPt3GGxdHZH34IcwfctwEjY-IAt1XHvCpmVyqxvPdu4EGlX3X9g1Vs_mpP3DPwHtwOW7A</recordid><startdate>20130207</startdate><enddate>20130207</enddate><creator>Nashed, Ramy</creator><creator>Hassan, Walid M. I</creator><creator>Ismail, Yehea</creator><creator>Allam, Nageh K</creator><general>Royal Society of Chemistry</general><scope>IQODW</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20130207</creationdate><title>Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)</title><author>Nashed, Ramy ; Hassan, Walid M. I ; Ismail, Yehea ; Allam, Nageh K</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c365t-b7af199ad659eaad038a8549303b3c0fad9cdcc844e342ffa2cdf133f9ecad543</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Chemistry</topic><topic>Exact sciences and technology</topic><topic>General and physical chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Nashed, Ramy</creatorcontrib><creatorcontrib>Hassan, Walid M. I</creatorcontrib><creatorcontrib>Ismail, Yehea</creatorcontrib><creatorcontrib>Allam, Nageh K</creatorcontrib><collection>Pascal-Francis</collection><collection>PubMed</collection><collection>CrossRef</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>Nashed, Ramy</au><au>Hassan, Walid M. I</au><au>Ismail, Yehea</au><au>Allam, Nageh K</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2013-02-07</date><risdate>2013</risdate><volume>15</volume><issue>5</issue><spage>1352</spage><epage>1357</epage><pages>1352-1357</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>The band structure and bandgap of Ta
2
O
5
are extremely controversial issues. Herein, the use of a hybrid functional reduces the error in bandgap estimation from 95% to 5% resulting in a bandgap of 3.7 eV. This is expected to help controlling the electronic and structural properties of the material.
Ta
2
O
5
: the challenging puzzle of polymorphism and bandgap made simple with DFT.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><pmid>23243661</pmid><doi>10.1039/c2cp43492j</doi><tpages>6</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2013-02, Vol.15 (5), p.1352-1357 |
| issn | 1463-9076 1463-9084 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1273204783 |
| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Chemistry Exact sciences and technology General and physical chemistry |
| title | Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5) |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-20T16%3A57%3A25IST&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=Unravelling%20the%20interplay%20of%20crystal%20structure%20and%20electronic%20band%20structure%20of%20tantalum%20oxide%20(Ta2O5)&rft.jtitle=Physical%20chemistry%20chemical%20physics%20:%20PCCP&rft.au=Nashed,%20Ramy&rft.date=2013-02-07&rft.volume=15&rft.issue=5&rft.spage=1352&rft.epage=1357&rft.pages=1352-1357&rft.issn=1463-9076&rft.eissn=1463-9084&rft_id=info:doi/10.1039/c2cp43492j&rft_dat=%3Cproquest_cross%3E1273204783%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=1273204783&rft_id=info:pmid/23243661&rfr_iscdi=true |