First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12
We have investigated the electronic and magnetic properties of A-site-ordered perovskite CaFe3Ti4O12 using first-principles calculations. Our calculated results indicate that CaFe3Ti4O12 is mechanically stable and it is an antiferromagnetic insulator. Similar to its isostructural perovskite CaCu3Ti4...
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| Veröffentlicht in: | Computational materials science 2012-02, Vol.53 (1), p.329-332 |
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| creator | Li, Hongping Lv, Shuhui Han, Lin Xia, Yanjie Liu, Xiaojuan Meng, Jian |
| description | We have investigated the electronic and magnetic properties of A-site-ordered perovskite CaFe3Ti4O12 using first-principles calculations. Our calculated results indicate that CaFe3Ti4O12 is mechanically stable and it is an antiferromagnetic insulator. Similar to its isostructural perovskite CaCu3Ti4O12, the primary magnetic coupling mechanism in CaFe3Ti4O12 is ascribed to the Fe-O-Ti-O-Fe superexchange interaction. From this fact we can clearly see that the empty 3d orbitals play an important role to realize the superexchange interaction. Moreover, comparing CaFe3Ti4O12 and CaCu3Ti4O12 in some details, we find that Fe (Cu)-O bond distance is one of the important parameters to determine the antiferromagnetic strength within this superexchange interaction. |
| doi_str_mv | 10.1016/j.commatsci.2011.09.006 |
| format | Article |
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Our calculated results indicate that CaFe3Ti4O12 is mechanically stable and it is an antiferromagnetic insulator. Similar to its isostructural perovskite CaCu3Ti4O12, the primary magnetic coupling mechanism in CaFe3Ti4O12 is ascribed to the Fe-O-Ti-O-Fe superexchange interaction. From this fact we can clearly see that the empty 3d orbitals play an important role to realize the superexchange interaction. Moreover, comparing CaFe3Ti4O12 and CaCu3Ti4O12 in some details, we find that Fe (Cu)-O bond distance is one of the important parameters to determine the antiferromagnetic strength within this superexchange interaction.</description><identifier>ISSN: 0927-0256</identifier><identifier>EISSN: 1879-0801</identifier><identifier>DOI: 10.1016/j.commatsci.2011.09.006</identifier><language>eng</language><publisher>Amsterdam: Elsevier</publisher><subject>Antiferromagnetism ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Electron density of states and band structure of crystalline solids ; Electron states ; Electronics ; Exact sciences and technology ; Exchange and superexchange interactions ; Insulators ; Iron ; Joining ; Magnetic properties ; Magnetic properties and materials ; Magnetically ordered materials: other intrinsic properties ; Mathematical analysis ; Other inorganic compounds ; Perovskites ; Physics</subject><ispartof>Computational materials science, 2012-02, Vol.53 (1), p.329-332</ispartof><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c250t-caa73fe691ff471863e13241462f5475e51718f54b473ff03a08114616bc8a6a3</citedby><cites>FETCH-LOGICAL-c250t-caa73fe691ff471863e13241462f5475e51718f54b473ff03a08114616bc8a6a3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,781,785,27929,27930</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=25935335$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Li, Hongping</creatorcontrib><creatorcontrib>Lv, Shuhui</creatorcontrib><creatorcontrib>Han, Lin</creatorcontrib><creatorcontrib>Xia, Yanjie</creatorcontrib><creatorcontrib>Liu, Xiaojuan</creatorcontrib><creatorcontrib>Meng, Jian</creatorcontrib><title>First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12</title><title>Computational materials science</title><description>We have investigated the electronic and magnetic properties of A-site-ordered perovskite CaFe3Ti4O12 using first-principles calculations. Our calculated results indicate that CaFe3Ti4O12 is mechanically stable and it is an antiferromagnetic insulator. Similar to its isostructural perovskite CaCu3Ti4O12, the primary magnetic coupling mechanism in CaFe3Ti4O12 is ascribed to the Fe-O-Ti-O-Fe superexchange interaction. From this fact we can clearly see that the empty 3d orbitals play an important role to realize the superexchange interaction. Moreover, comparing CaFe3Ti4O12 and CaCu3Ti4O12 in some details, we find that Fe (Cu)-O bond distance is one of the important parameters to determine the antiferromagnetic strength within this superexchange interaction.</description><subject>Antiferromagnetism</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>Electronics</subject><subject>Exact sciences and technology</subject><subject>Exchange and superexchange interactions</subject><subject>Insulators</subject><subject>Iron</subject><subject>Joining</subject><subject>Magnetic properties</subject><subject>Magnetic properties and materials</subject><subject>Magnetically ordered materials: other intrinsic properties</subject><subject>Mathematical analysis</subject><subject>Other inorganic compounds</subject><subject>Perovskites</subject><subject>Physics</subject><issn>0927-0256</issn><issn>1879-0801</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNo9kMFOAyEQhonRxFp9BrmYeGEdYJdlj01j1aRJL_VMKIVK3V1W2Dbx7aWx6Wkmw_fPhA-hRwoFBSpe9oUJXafHZHzBgNICmgJAXKEJlXVDQAK9RhNoWE2AVeIW3aW0h5xsJJsgt_AxjWSIvjd-aG3Cvj_aNPqdHn3ocXC407vejt5gEw5D6_sd7qz50r1PXYbxjCQ_WhLi1ka7xYON4Zi-8wjP9cLytS9XlN2jG6fbZB_OdYo-F6_r-TtZrt4-5rMlMayCkRita-6saKhzZU2l4JZyVtJSMFeVdWUrmqe53ZSZc8A1SJpfqdgYqYXmU_T8v3eI4eeQ_6E6n4xtW93bcEgqGwMpZV3xjNb_qIkhpWidyhI6HX8zdOKE2quLWXUyq6BR2WxOPp2P6GR066LO7tIlzqqG5_0V_wOxB3yu</recordid><startdate>20120201</startdate><enddate>20120201</enddate><creator>Li, Hongping</creator><creator>Lv, Shuhui</creator><creator>Han, Lin</creator><creator>Xia, Yanjie</creator><creator>Liu, Xiaojuan</creator><creator>Meng, Jian</creator><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>20120201</creationdate><title>First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12</title><author>Li, Hongping ; Lv, Shuhui ; Han, Lin ; Xia, Yanjie ; Liu, Xiaojuan ; Meng, Jian</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c250t-caa73fe691ff471863e13241462f5475e51718f54b473ff03a08114616bc8a6a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Antiferromagnetism</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>Electronics</topic><topic>Exact sciences and technology</topic><topic>Exchange and superexchange interactions</topic><topic>Insulators</topic><topic>Iron</topic><topic>Joining</topic><topic>Magnetic properties</topic><topic>Magnetic properties and materials</topic><topic>Magnetically ordered materials: other intrinsic properties</topic><topic>Mathematical analysis</topic><topic>Other inorganic compounds</topic><topic>Perovskites</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Li, Hongping</creatorcontrib><creatorcontrib>Lv, Shuhui</creatorcontrib><creatorcontrib>Han, Lin</creatorcontrib><creatorcontrib>Xia, Yanjie</creatorcontrib><creatorcontrib>Liu, Xiaojuan</creatorcontrib><creatorcontrib>Meng, Jian</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Computational materials science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Li, Hongping</au><au>Lv, Shuhui</au><au>Han, Lin</au><au>Xia, Yanjie</au><au>Liu, Xiaojuan</au><au>Meng, Jian</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12</atitle><jtitle>Computational materials science</jtitle><date>2012-02-01</date><risdate>2012</risdate><volume>53</volume><issue>1</issue><spage>329</spage><epage>332</epage><pages>329-332</pages><issn>0927-0256</issn><eissn>1879-0801</eissn><abstract>We have investigated the electronic and magnetic properties of A-site-ordered perovskite CaFe3Ti4O12 using first-principles calculations. Our calculated results indicate that CaFe3Ti4O12 is mechanically stable and it is an antiferromagnetic insulator. Similar to its isostructural perovskite CaCu3Ti4O12, the primary magnetic coupling mechanism in CaFe3Ti4O12 is ascribed to the Fe-O-Ti-O-Fe superexchange interaction. From this fact we can clearly see that the empty 3d orbitals play an important role to realize the superexchange interaction. Moreover, comparing CaFe3Ti4O12 and CaCu3Ti4O12 in some details, we find that Fe (Cu)-O bond distance is one of the important parameters to determine the antiferromagnetic strength within this superexchange interaction.</abstract><cop>Amsterdam</cop><pub>Elsevier</pub><doi>10.1016/j.commatsci.2011.09.006</doi><tpages>4</tpages></addata></record> |
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| subjects | Antiferromagnetism Condensed matter: electronic structure, electrical, magnetic, and optical properties Electron density of states and band structure of crystalline solids Electron states Electronics Exact sciences and technology Exchange and superexchange interactions Insulators Iron Joining Magnetic properties Magnetic properties and materials Magnetically ordered materials: other intrinsic properties Mathematical analysis Other inorganic compounds Perovskites Physics |
| title | First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12 |
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