Density Functional Theory Study on Spin States of LaCoO3 at Room Temperature

The electronic structure of the perovskite LaCoO3 at room temperature structure （293 K） was calculated by using PBE, PBE＋U and HSE. Different spin configurations have been considered. Our calculations showed that the choice of the Hubbard U parameter in DFT＋U and mixing factor α in HSE significantly...

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Veröffentlicht in:	Chinese journal of chemical physics 2014-06, Vol.27 (3), p.274-278
Hauptverfasser:	Zhang, Xiang-bo, Gang, Fu, Wan, Hui-lin
Format:	Artikel
Sprache:	eng
Schlagworte:	LaCoO3 PBE 室温密度泛函理论电子结构自旋态自旋结构计算表
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container_title	Chinese journal of chemical physics
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creator	Zhang, Xiang-bo Gang, Fu Wan, Hui-lin
description	The electronic structure of the perovskite LaCoO3 at room temperature structure （293 K） was calculated by using PBE, PBE＋U and HSE. Different spin configurations have been considered. Our calculations showed that the choice of the Hubbard U parameter in DFT＋U and mixing factor α in HSE significantly influenced the band gap as well as relative energies. For the spin exited states, the optimal value for U and α were 3.0 eV and 0.05, respectively. Our calculation also emphasized that when U〉5.0 eV, PBE＋U would lead to unreasonable electronic structure and energy order.
doi_str_mv	10.1063/1674-0068/27/03/274-278
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Our calculation also emphasized that when U〉5.0 eV, PBE＋U would lead to unreasonable electronic structure and energy order.</description><subject>LaCoO3</subject><subject>PBE</subject><subject>室温</subject><subject>密度泛函理论</subject><subject>电子结构</subject><subject>自旋态</subject><subject>自旋结构</subject><subject>计算表</subject><issn>1674-0068</issn><issn>2327-2244</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNo9kE9Lw0AQxRdRsNR-BhcvnmL3X3Y3R6lWhUDB1vMySXbbSJut2YQ2394trTLMby7vzQwPoXtKniiRfEqlEgkhUk-ZmhIeKRKm9BUaMc5UwpgQ12j0r7pFkxDqgjDJlZRaj1D-YptQdwOe903Z1b6BLV5trG8HvOz6asC-wct9HdFBZwP2Ducw8wuOocOf3u_wyu72toWub-0dunGwDXZymWP0NX9dzd6TfPH2MXvOk5JT2SWldiVQAJpS0C5WUWYizQqeuQq4BZ2VzBaprJiikFLndEZlaYGoQiqrKj5Gj-e9B2gcNGvz7fs2fh7M5njYHgtGqCCckDQq1VlZtj6E1jqzb-sdtIOhxJwSNKdszCkbw5QhPFLE1tH5cHFufLP-qeOVP6uUVArKNOW_5DRvmA</recordid><startdate>20140627</startdate><enddate>20140627</enddate><creator>Zhang, Xiang-bo</creator><creator>Gang, Fu</creator><creator>Wan, Hui-lin</creator><general>Department of Chemistry, College of Chemistry & Chemical Engineering, Xiamen University, Xiamen 361005, China</general><general>State Key Laboratory for Physical Chemistry of Solid Surfaces</general><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>~WA</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>2B.</scope><scope>4A8</scope><scope>92I</scope><scope>93N</scope><scope>PSX</scope><scope>TCJ</scope></search><sort><creationdate>20140627</creationdate><title>Density Functional Theory Study on Spin States of LaCoO3 at Room Temperature</title><author>Zhang, Xiang-bo ; Gang, Fu ; Wan, Hui-lin</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c316t-c8fca1aa151a8f8f8bc9459b39fda3ea89c2eb56d271a51ff8916cea07b67e7d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>LaCoO3</topic><topic>PBE</topic><topic>室温</topic><topic>密度泛函理论</topic><topic>电子结构</topic><topic>自旋态</topic><topic>自旋结构</topic><topic>计算表</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhang, Xiang-bo</creatorcontrib><creatorcontrib>Gang, Fu</creatorcontrib><creatorcontrib>Wan, Hui-lin</creatorcontrib><collection>中文科技期刊数据库</collection><collection>中文科技期刊数据库-CALIS站点</collection><collection>中文科技期刊数据库-7.0平台</collection><collection>中文科技期刊数据库- 镜像站点</collection><collection>CrossRef</collection><collection>Wanfang Data Journals - Hong Kong</collection><collection>WANFANG Data Centre</collection><collection>Wanfang Data Journals</collection><collection>万方数据期刊 - 香港版</collection><collection>China Online Journals (COJ)</collection><collection>China Online Journals (COJ)</collection><jtitle>Chinese journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhang, Xiang-bo</au><au>Gang, Fu</au><au>Wan, Hui-lin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Density Functional Theory Study on Spin States of LaCoO3 at Room Temperature</atitle><jtitle>Chinese journal of chemical physics</jtitle><addtitle>Chinese Journal of Chemical Physics</addtitle><date>2014-06-27</date><risdate>2014</risdate><volume>27</volume><issue>3</issue><spage>274</spage><epage>278</epage><pages>274-278</pages><issn>1674-0068</issn><eissn>2327-2244</eissn><abstract>The electronic structure of the perovskite LaCoO3 at room temperature structure （293 K） was calculated by using PBE, PBE＋U and HSE. Different spin configurations have been considered. Our calculations showed that the choice of the Hubbard U parameter in DFT＋U and mixing factor α in HSE significantly influenced the band gap as well as relative energies. For the spin exited states, the optimal value for U and α were 3.0 eV and 0.05, respectively. Our calculation also emphasized that when U〉5.0 eV, PBE＋U would lead to unreasonable electronic structure and energy order.</abstract><pub>Department of Chemistry, College of Chemistry & Chemical Engineering, Xiamen University, Xiamen 361005, China</pub><doi>10.1063/1674-0068/27/03/274-278</doi><tpages>5</tpages></addata></record>
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subjects	LaCoO3 PBE 室温密度泛函理论电子结构自旋态自旋结构计算表
title	Density Functional Theory Study on Spin States of LaCoO3 at Room Temperature
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