Electronic structures of perovskite BaTbO3 studied by the LSDA +U method
The electronic and magnetic properties of BaTbO3 are studied by using the local-spin density approximation method where on-site Coulomb interaction U is included. The ground magnetic phase is found to be G-type antiferromagnetic with lattice constant of 4.278 A, which is consistent with experimental...
Gespeichert in:
| Veröffentlicht in: | Journal of physics. Condensed matter 2005-12, Vol.17 (50), p.7963-7969 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 7969 |
|---|---|
| container_issue | 50 |
| container_start_page | 7963 |
| container_title | Journal of physics. Condensed matter |
| container_volume | 17 |
| creator | Ma, Chunlan Ye, Ling Yang, Zhongqin |
| description | The electronic and magnetic properties of BaTbO3 are studied by using the local-spin density approximation method where on-site Coulomb interaction U is included. The ground magnetic phase is found to be G-type antiferromagnetic with lattice constant of 4.278 A, which is consistent with experimental results. The states of Ba in the compound show obvious ionic characteristic, while very strong hybridization between Tb 4f and O 2p orbitals is found in the compound. The on-site Coulomb interaction U is found to have significant influences on the state distribution of Tb 4f. With the increase of U, most of the spin-up and spin-down states of Tb 4f move away from the Fermi level drastically, giving rise to the change of band gap of the compound and the variation of magnetic moment of Tb ions. The optimized value of U is determined to be 4.0 eV, and the corresponding band gap of BaTbO3 is 0.61 eV, which seems to be a narrow gap semiconductor rather than a good insulator. |
| doi_str_mv | 10.1088/0953-8984/17/50/014 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_pasca</sourceid><recordid>TN_cdi_pascalfrancis_primary_17340011</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>29332753</sourcerecordid><originalsourceid>FETCH-LOGICAL-i290t-735edcc7cb42019d7b079ff182811c8b794ab91d2ec8c1a29fcebd08520e850f3</originalsourceid><addsrcrecordid>eNpt0DtPwzAUBWALgUQp_AIWLzCA0l4_0thjKYUiVepAK7FZjh9qIG1C7CD135OqFQww3eF85w4HoWsCAwJCDEGmLBFS8CHJhikMgfAT1CNsRJIRF2-nqPcjztFFCO8AwAXjPTSbls7EptoWBofYtCa2jQu48rh2TfUVPoro8INe5gvW5a0tnMX5Dse1w_PXxzG-X-GNi-vKXqIzr8vgro63j1ZP0-VklswXzy-T8TwpqISYZCx11pjM5JwCkTbLIZPeE0EFIUbkmeQ6l8RSZ4QhmkpvXG5BpBScSMGzPro9_K2b6rN1IapNEYwrS711VRsUlYzRLGUdvDlCHYwufaO3pgiqboqNbnaKZIwDENK5wcEVVf2bgtoPq_azqf1snVcpqG7YrnD3t_APVLX17Bs9C3cS</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>29332753</pqid></control><display><type>article</type><title>Electronic structures of perovskite BaTbO3 studied by the LSDA +U method</title><source>IOP Publishing Journals</source><source>Institute of Physics (IOP) Journals - HEAL-Link</source><creator>Ma, Chunlan ; Ye, Ling ; Yang, Zhongqin</creator><creatorcontrib>Ma, Chunlan ; Ye, Ling ; Yang, Zhongqin</creatorcontrib><description>The electronic and magnetic properties of BaTbO3 are studied by using the local-spin density approximation method where on-site Coulomb interaction U is included. The ground magnetic phase is found to be G-type antiferromagnetic with lattice constant of 4.278 A, which is consistent with experimental results. The states of Ba in the compound show obvious ionic characteristic, while very strong hybridization between Tb 4f and O 2p orbitals is found in the compound. The on-site Coulomb interaction U is found to have significant influences on the state distribution of Tb 4f. With the increase of U, most of the spin-up and spin-down states of Tb 4f move away from the Fermi level drastically, giving rise to the change of band gap of the compound and the variation of magnetic moment of Tb ions. The optimized value of U is determined to be 4.0 eV, and the corresponding band gap of BaTbO3 is 0.61 eV, which seems to be a narrow gap semiconductor rather than a good insulator.</description><identifier>ISSN: 0953-8984</identifier><identifier>EISSN: 1361-648X</identifier><identifier>DOI: 10.1088/0953-8984/17/50/014</identifier><identifier>CODEN: JCOMEL</identifier><language>eng</language><publisher>Bristol: IOP Publishing</publisher><subject>Antiferromagnetics ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Electron density of states and band structure of crystalline solids ; Electron states ; Exact sciences and technology ; Magnetic properties and materials ; Other inorganic compounds ; Physics ; Studies of specific magnetic materials</subject><ispartof>Journal of physics. Condensed matter, 2005-12, Vol.17 (50), p.7963-7969</ispartof><rights>2006 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://iopscience.iop.org/article/10.1088/0953-8984/17/50/014/pdf$$EPDF$$P50$$Giop$$H</linktopdf><link.rule.ids>314,780,784,27924,27925,53830,53910</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=17340011$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Ma, Chunlan</creatorcontrib><creatorcontrib>Ye, Ling</creatorcontrib><creatorcontrib>Yang, Zhongqin</creatorcontrib><title>Electronic structures of perovskite BaTbO3 studied by the LSDA +U method</title><title>Journal of physics. Condensed matter</title><description>The electronic and magnetic properties of BaTbO3 are studied by using the local-spin density approximation method where on-site Coulomb interaction U is included. The ground magnetic phase is found to be G-type antiferromagnetic with lattice constant of 4.278 A, which is consistent with experimental results. The states of Ba in the compound show obvious ionic characteristic, while very strong hybridization between Tb 4f and O 2p orbitals is found in the compound. The on-site Coulomb interaction U is found to have significant influences on the state distribution of Tb 4f. With the increase of U, most of the spin-up and spin-down states of Tb 4f move away from the Fermi level drastically, giving rise to the change of band gap of the compound and the variation of magnetic moment of Tb ions. The optimized value of U is determined to be 4.0 eV, and the corresponding band gap of BaTbO3 is 0.61 eV, which seems to be a narrow gap semiconductor rather than a good insulator.</description><subject>Antiferromagnetics</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Electron density of states and band structure of crystalline solids</subject><subject>Electron states</subject><subject>Exact sciences and technology</subject><subject>Magnetic properties and materials</subject><subject>Other inorganic compounds</subject><subject>Physics</subject><subject>Studies of specific magnetic materials</subject><issn>0953-8984</issn><issn>1361-648X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><recordid>eNpt0DtPwzAUBWALgUQp_AIWLzCA0l4_0thjKYUiVepAK7FZjh9qIG1C7CD135OqFQww3eF85w4HoWsCAwJCDEGmLBFS8CHJhikMgfAT1CNsRJIRF2-nqPcjztFFCO8AwAXjPTSbls7EptoWBofYtCa2jQu48rh2TfUVPoro8INe5gvW5a0tnMX5Dse1w_PXxzG-X-GNi-vKXqIzr8vgro63j1ZP0-VklswXzy-T8TwpqISYZCx11pjM5JwCkTbLIZPeE0EFIUbkmeQ6l8RSZ4QhmkpvXG5BpBScSMGzPro9_K2b6rN1IapNEYwrS711VRsUlYzRLGUdvDlCHYwufaO3pgiqboqNbnaKZIwDENK5wcEVVf2bgtoPq_azqf1snVcpqG7YrnD3t_APVLX17Bs9C3cS</recordid><startdate>20051221</startdate><enddate>20051221</enddate><creator>Ma, Chunlan</creator><creator>Ye, Ling</creator><creator>Yang, Zhongqin</creator><general>IOP Publishing</general><general>Institute of Physics</general><scope>IQODW</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20051221</creationdate><title>Electronic structures of perovskite BaTbO3 studied by the LSDA +U method</title><author>Ma, Chunlan ; Ye, Ling ; Yang, Zhongqin</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-i290t-735edcc7cb42019d7b079ff182811c8b794ab91d2ec8c1a29fcebd08520e850f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><topic>Antiferromagnetics</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Electron density of states and band structure of crystalline solids</topic><topic>Electron states</topic><topic>Exact sciences and technology</topic><topic>Magnetic properties and materials</topic><topic>Other inorganic compounds</topic><topic>Physics</topic><topic>Studies of specific magnetic materials</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ma, Chunlan</creatorcontrib><creatorcontrib>Ye, Ling</creatorcontrib><creatorcontrib>Yang, Zhongqin</creatorcontrib><collection>Pascal-Francis</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of physics. Condensed matter</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ma, Chunlan</au><au>Ye, Ling</au><au>Yang, Zhongqin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electronic structures of perovskite BaTbO3 studied by the LSDA +U method</atitle><jtitle>Journal of physics. Condensed matter</jtitle><date>2005-12-21</date><risdate>2005</risdate><volume>17</volume><issue>50</issue><spage>7963</spage><epage>7969</epage><pages>7963-7969</pages><issn>0953-8984</issn><eissn>1361-648X</eissn><coden>JCOMEL</coden><abstract>The electronic and magnetic properties of BaTbO3 are studied by using the local-spin density approximation method where on-site Coulomb interaction U is included. The ground magnetic phase is found to be G-type antiferromagnetic with lattice constant of 4.278 A, which is consistent with experimental results. The states of Ba in the compound show obvious ionic characteristic, while very strong hybridization between Tb 4f and O 2p orbitals is found in the compound. The on-site Coulomb interaction U is found to have significant influences on the state distribution of Tb 4f. With the increase of U, most of the spin-up and spin-down states of Tb 4f move away from the Fermi level drastically, giving rise to the change of band gap of the compound and the variation of magnetic moment of Tb ions. The optimized value of U is determined to be 4.0 eV, and the corresponding band gap of BaTbO3 is 0.61 eV, which seems to be a narrow gap semiconductor rather than a good insulator.</abstract><cop>Bristol</cop><pub>IOP Publishing</pub><doi>10.1088/0953-8984/17/50/014</doi><tpages>7</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0953-8984 |
| ispartof | Journal of physics. Condensed matter, 2005-12, Vol.17 (50), p.7963-7969 |
| issn | 0953-8984 1361-648X |
| language | eng |
| recordid | cdi_pascalfrancis_primary_17340011 |
| source | IOP Publishing Journals; Institute of Physics (IOP) Journals - HEAL-Link |
| subjects | Antiferromagnetics Condensed matter: electronic structure, electrical, magnetic, and optical properties Electron density of states and band structure of crystalline solids Electron states Exact sciences and technology Magnetic properties and materials Other inorganic compounds Physics Studies of specific magnetic materials |
| title | Electronic structures of perovskite BaTbO3 studied by the LSDA +U method |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-06T07%3A36%3A11IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_pasca&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Electronic%20structures%20of%20perovskite%20BaTbO3%20studied%20by%20the%20LSDA%20+U%20method&rft.jtitle=Journal%20of%20physics.%20Condensed%20matter&rft.au=Ma,%20Chunlan&rft.date=2005-12-21&rft.volume=17&rft.issue=50&rft.spage=7963&rft.epage=7969&rft.pages=7963-7969&rft.issn=0953-8984&rft.eissn=1361-648X&rft.coden=JCOMEL&rft_id=info:doi/10.1088/0953-8984/17/50/014&rft_dat=%3Cproquest_pasca%3E29332753%3C/proquest_pasca%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=29332753&rft_id=info:pmid/&rfr_iscdi=true |