Defect effect on the stability, electronic and magnetic properties equal-atomic CrLaCoAl alloy by the first-principles calculations
In our previous works [J. Phys. Chem. Solids 163 (2022) 110600], the CrLaCoAl alloy had been predicted to be half-metallic ferrimagnet with high Curie temperature, and it met the dynamic, mechanical and thermal stabilities. Furthermore, a smaller convex hull indicated that it was likely to be prepar...
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| container_title | Applied physics. A, Materials science & processing |
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| creator | Wei, Xiao-Ping Liu, Jun-Rui Zhang, Xin Chang, Wen-Li Tao, Xiaoma |
| description | In our previous works [J. Phys. Chem. Solids
163
(2022) 110600], the CrLaCoAl alloy had been predicted to be half-metallic ferrimagnet with high Curie temperature, and it met the dynamic, mechanical and thermal stabilities. Furthermore, a smaller convex hull indicated that it was likely to be prepared in experiment. However, the half-metallicity of CrLaCoAl alloy is possible to be destroyed by defect. Therefore, it is necessary to study the stability, electronic and magnetic properties of defective CrLaCoAl. Results show that the formation energies of the Cr–La, Co–Al swap and Al(Cr), Co(La) antisite are negative, indicating that they are likely to be formed in the process of crystal growth. Among them, the formation energy of the Al(Cr) antisite is the lowest in defects, and the spin polarization is as high as 93.72%. In addition, the spin polarization of all antisites is over 60% except for the Cr(Al), La(Cr) and La(Al) antisite. High spin polarization in defect is favorable in spintronic application. |
| doi_str_mv | 10.1007/s00339-022-06070-2 |
| format | Article |
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163
(2022) 110600], the CrLaCoAl alloy had been predicted to be half-metallic ferrimagnet with high Curie temperature, and it met the dynamic, mechanical and thermal stabilities. Furthermore, a smaller convex hull indicated that it was likely to be prepared in experiment. However, the half-metallicity of CrLaCoAl alloy is possible to be destroyed by defect. Therefore, it is necessary to study the stability, electronic and magnetic properties of defective CrLaCoAl. Results show that the formation energies of the Cr–La, Co–Al swap and Al(Cr), Co(La) antisite are negative, indicating that they are likely to be formed in the process of crystal growth. Among them, the formation energy of the Al(Cr) antisite is the lowest in defects, and the spin polarization is as high as 93.72%. In addition, the spin polarization of all antisites is over 60% except for the Cr(Al), La(Cr) and La(Al) antisite. High spin polarization in defect is favorable in spintronic application.</description><identifier>ISSN: 0947-8396</identifier><identifier>EISSN: 1432-0630</identifier><identifier>DOI: 10.1007/s00339-022-06070-2</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Applied physics ; Characterization and Evaluation of Materials ; Condensed Matter Physics ; Convexity ; Crystal defects ; Crystal growth ; Curie temperature ; Electrons ; Energy of formation ; Ferrimagnets ; First principles ; Free energy ; Heat of formation ; Machines ; Magnetic properties ; Magnetism ; Manufacturing ; Materials science ; Metallicity ; Nanotechnology ; Optical and Electronic Materials ; Physics ; Physics and Astronomy ; Polarization (spin alignment) ; Processes ; Stability ; Surfaces and Interfaces ; Thin Films</subject><ispartof>Applied physics. A, Materials science & processing, 2022-10, Vol.128 (10), Article 916</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature 2022. Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-79238e638de11d83671a99d0b01f9247d4a3264cdd615213e5ad95322caba7363</citedby><cites>FETCH-LOGICAL-c319t-79238e638de11d83671a99d0b01f9247d4a3264cdd615213e5ad95322caba7363</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00339-022-06070-2$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00339-022-06070-2$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,777,781,27905,27906,41469,42538,51300</link.rule.ids></links><search><creatorcontrib>Wei, Xiao-Ping</creatorcontrib><creatorcontrib>Liu, Jun-Rui</creatorcontrib><creatorcontrib>Zhang, Xin</creatorcontrib><creatorcontrib>Chang, Wen-Li</creatorcontrib><creatorcontrib>Tao, Xiaoma</creatorcontrib><title>Defect effect on the stability, electronic and magnetic properties equal-atomic CrLaCoAl alloy by the first-principles calculations</title><title>Applied physics. A, Materials science & processing</title><addtitle>Appl. Phys. A</addtitle><description>In our previous works [J. Phys. Chem. Solids
163
(2022) 110600], the CrLaCoAl alloy had been predicted to be half-metallic ferrimagnet with high Curie temperature, and it met the dynamic, mechanical and thermal stabilities. Furthermore, a smaller convex hull indicated that it was likely to be prepared in experiment. However, the half-metallicity of CrLaCoAl alloy is possible to be destroyed by defect. Therefore, it is necessary to study the stability, electronic and magnetic properties of defective CrLaCoAl. Results show that the formation energies of the Cr–La, Co–Al swap and Al(Cr), Co(La) antisite are negative, indicating that they are likely to be formed in the process of crystal growth. Among them, the formation energy of the Al(Cr) antisite is the lowest in defects, and the spin polarization is as high as 93.72%. In addition, the spin polarization of all antisites is over 60% except for the Cr(Al), La(Cr) and La(Al) antisite. High spin polarization in defect is favorable in spintronic application.</description><subject>Applied physics</subject><subject>Characterization and Evaluation of Materials</subject><subject>Condensed Matter Physics</subject><subject>Convexity</subject><subject>Crystal defects</subject><subject>Crystal growth</subject><subject>Curie temperature</subject><subject>Electrons</subject><subject>Energy of formation</subject><subject>Ferrimagnets</subject><subject>First principles</subject><subject>Free energy</subject><subject>Heat of formation</subject><subject>Machines</subject><subject>Magnetic properties</subject><subject>Magnetism</subject><subject>Manufacturing</subject><subject>Materials science</subject><subject>Metallicity</subject><subject>Nanotechnology</subject><subject>Optical and Electronic Materials</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Polarization (spin alignment)</subject><subject>Processes</subject><subject>Stability</subject><subject>Surfaces and Interfaces</subject><subject>Thin Films</subject><issn>0947-8396</issn><issn>1432-0630</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp9UMtOwzAQtBBIlMcPcLLEFYMfiR0fq_CUKnGBs-U4TknlxqntHHLmx3FbJG7sZbSrmdndAeCG4HuCsXiIGDMmEaYUYY4FRvQELEjB9i3Dp2CBZSFQxSQ_BxcxbnCugtIF-H60nTUJ2u4AfoDpy8KYdNO7Ps130Lo8D37oDdRDC7d6PdiUmzH40YbU2wjtbtIO6eS3eV6Hla790kHtnJ9hMx8Muz7EhMbQD6YfXdYY7czkdOr9EK_AWaddtNe_eAk-n58-6le0en95q5crZBiRCQlJWWU5q1pLSFsxLoiWssUNJp2khWgLzSgvTNtyUlLCbKlbWTJKjW60YJxdgtujb759N9mY1MZPYcgrFRVEFJzzsswsemSZ4GMMtlP57K0OsyJY7cNWx7BVDlsdwlY0i9hRFPc_rm34s_5H9QNKQoMy</recordid><startdate>20221001</startdate><enddate>20221001</enddate><creator>Wei, Xiao-Ping</creator><creator>Liu, Jun-Rui</creator><creator>Zhang, Xin</creator><creator>Chang, Wen-Li</creator><creator>Tao, Xiaoma</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20221001</creationdate><title>Defect effect on the stability, electronic and magnetic properties equal-atomic CrLaCoAl alloy by the first-principles calculations</title><author>Wei, Xiao-Ping ; Liu, Jun-Rui ; Zhang, Xin ; Chang, Wen-Li ; Tao, Xiaoma</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-79238e638de11d83671a99d0b01f9247d4a3264cdd615213e5ad95322caba7363</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Applied physics</topic><topic>Characterization and Evaluation of Materials</topic><topic>Condensed Matter Physics</topic><topic>Convexity</topic><topic>Crystal defects</topic><topic>Crystal growth</topic><topic>Curie temperature</topic><topic>Electrons</topic><topic>Energy of formation</topic><topic>Ferrimagnets</topic><topic>First principles</topic><topic>Free energy</topic><topic>Heat of formation</topic><topic>Machines</topic><topic>Magnetic properties</topic><topic>Magnetism</topic><topic>Manufacturing</topic><topic>Materials science</topic><topic>Metallicity</topic><topic>Nanotechnology</topic><topic>Optical and Electronic Materials</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Polarization (spin alignment)</topic><topic>Processes</topic><topic>Stability</topic><topic>Surfaces and Interfaces</topic><topic>Thin Films</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wei, Xiao-Ping</creatorcontrib><creatorcontrib>Liu, Jun-Rui</creatorcontrib><creatorcontrib>Zhang, Xin</creatorcontrib><creatorcontrib>Chang, Wen-Li</creatorcontrib><creatorcontrib>Tao, Xiaoma</creatorcontrib><collection>CrossRef</collection><jtitle>Applied physics. A, Materials science & processing</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wei, Xiao-Ping</au><au>Liu, Jun-Rui</au><au>Zhang, Xin</au><au>Chang, Wen-Li</au><au>Tao, Xiaoma</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Defect effect on the stability, electronic and magnetic properties equal-atomic CrLaCoAl alloy by the first-principles calculations</atitle><jtitle>Applied physics. A, Materials science & processing</jtitle><stitle>Appl. Phys. A</stitle><date>2022-10-01</date><risdate>2022</risdate><volume>128</volume><issue>10</issue><artnum>916</artnum><issn>0947-8396</issn><eissn>1432-0630</eissn><abstract>In our previous works [J. Phys. Chem. Solids
163
(2022) 110600], the CrLaCoAl alloy had been predicted to be half-metallic ferrimagnet with high Curie temperature, and it met the dynamic, mechanical and thermal stabilities. Furthermore, a smaller convex hull indicated that it was likely to be prepared in experiment. However, the half-metallicity of CrLaCoAl alloy is possible to be destroyed by defect. Therefore, it is necessary to study the stability, electronic and magnetic properties of defective CrLaCoAl. Results show that the formation energies of the Cr–La, Co–Al swap and Al(Cr), Co(La) antisite are negative, indicating that they are likely to be formed in the process of crystal growth. Among them, the formation energy of the Al(Cr) antisite is the lowest in defects, and the spin polarization is as high as 93.72%. In addition, the spin polarization of all antisites is over 60% except for the Cr(Al), La(Cr) and La(Al) antisite. High spin polarization in defect is favorable in spintronic application.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00339-022-06070-2</doi></addata></record> |
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| subjects | Applied physics Characterization and Evaluation of Materials Condensed Matter Physics Convexity Crystal defects Crystal growth Curie temperature Electrons Energy of formation Ferrimagnets First principles Free energy Heat of formation Machines Magnetic properties Magnetism Manufacturing Materials science Metallicity Nanotechnology Optical and Electronic Materials Physics Physics and Astronomy Polarization (spin alignment) Processes Stability Surfaces and Interfaces Thin Films |
| title | Defect effect on the stability, electronic and magnetic properties equal-atomic CrLaCoAl alloy by the first-principles calculations |
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