Electronic Structures and Ferromagnetic Properties of 3d (Cr)-Doped BaSe Barium Selenide
In this study, we have employed the first-principle methods based on spin-polarized density functional theory to investigate the structural parameters, the electronic structures, and the half-metallic ferromagnetic behavior of chromium (Cr)-doped barium selenide (BaSe) such as Ba 1 − x Cr x Se at c...
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| Veröffentlicht in: | Journal of superconductivity and novel magnetism 2019-07, Vol.32 (7), p.2185-2192 |
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| container_title | Journal of superconductivity and novel magnetism |
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| creator | Bahloul, Hocine Mokaddem, Allel Doumi, Bendouma Berber, Mohamed Boudali, Abdelkader |
| description | In this study, we have employed the first-principle methods based on spin-polarized density functional theory to investigate the structural parameters, the electronic structures, and the half-metallic ferromagnetic behavior of chromium (Cr)-doped barium selenide (BaSe) such as Ba
1 −
x
Cr
x
Se at concentrations
x
= 0.25, 0.5, and 0.75. The exchange and correlation potential is described by the generalized gradient approximation of Wu and Cohen (GGA-WC). The calculated structural parameters of BaSe are in good agreement with theoretical data. Our findings reveal that the p-d exchange coupling is ferromagnetic for Ba
0
.
75
Cr
0
.
25
Se and Ba
0
.
5
Cr
0
.
5
S, but it becomes anti-ferromagnetic for Ba
0
.
25
Cr
0
.
75
S. The electronic structures exhibit that the Ba
1 −
x
Cr
x
Se materials for all concentrations are half-metallic ferromagnets with spin polarization of 100% and total magnetic moment per Cr atom of 4 μ
B
. Therefore, the Ba
1 −
x
Cr
x
Se compounds are suitable candidates for possible spintronics applications. |
| doi_str_mv | 10.1007/s10948-018-4948-5 |
| format | Article |
| fullrecord | <record><control><sourceid>crossref_osti_</sourceid><recordid>TN_cdi_osti_scitechconnect_22921179</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>10_1007_s10948_018_4948_5</sourcerecordid><originalsourceid>FETCH-LOGICAL-c316t-5bc516b03e8768f1681a98bbaa4e876d6a8825dba2857f5c67f4fe7b13594a883</originalsourceid><addsrcrecordid>eNp9UE1LxDAQDaLguvoDvBW86KGatE2THnXdVWFBoQreQppO1y67yTJJD_57UyoevcwM72PgPUIuGb1llIo7z2hVyJQymRbjwY_IjHEuUlYV4vjvzqtTcub9ltKC57Sckc_lDkxAZ3uT1AEHEwYEn2jbJitAdHu9sRAi-YbuABj6SLouydvkeoE36WME2-RB1xAH9sM-qWEHtm_hnJx0eufh4nfPycdq-b54TtevTy-L-3VqclaGlDeGs7KhOUhRyo6VkulKNo3WxYi0pZYy422jM8lFx00puqID0bCcV0Xk8jm5mv46H3rlTR_AfBlnbYylsqzKGBNVVLFJZdB5j9CpA_Z7jd-KUTUWqKYCVSxQjQUqHj3Z5PFRazeAausGtDHMP6YfDqRyZg</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Electronic Structures and Ferromagnetic Properties of 3d (Cr)-Doped BaSe Barium Selenide</title><source>Springer Nature - Complete Springer Journals</source><creator>Bahloul, Hocine ; Mokaddem, Allel ; Doumi, Bendouma ; Berber, Mohamed ; Boudali, Abdelkader</creator><creatorcontrib>Bahloul, Hocine ; Mokaddem, Allel ; Doumi, Bendouma ; Berber, Mohamed ; Boudali, Abdelkader</creatorcontrib><description>In this study, we have employed the first-principle methods based on spin-polarized density functional theory to investigate the structural parameters, the electronic structures, and the half-metallic ferromagnetic behavior of chromium (Cr)-doped barium selenide (BaSe) such as Ba
1 −
x
Cr
x
Se at concentrations
x
= 0.25, 0.5, and 0.75. The exchange and correlation potential is described by the generalized gradient approximation of Wu and Cohen (GGA-WC). The calculated structural parameters of BaSe are in good agreement with theoretical data. Our findings reveal that the p-d exchange coupling is ferromagnetic for Ba
0
.
75
Cr
0
.
25
Se and Ba
0
.
5
Cr
0
.
5
S, but it becomes anti-ferromagnetic for Ba
0
.
25
Cr
0
.
75
S. The electronic structures exhibit that the Ba
1 −
x
Cr
x
Se materials for all concentrations are half-metallic ferromagnets with spin polarization of 100% and total magnetic moment per Cr atom of 4 μ
B
. Therefore, the Ba
1 −
x
Cr
x
Se compounds are suitable candidates for possible spintronics applications.</description><identifier>ISSN: 1557-1939</identifier><identifier>EISSN: 1557-1947</identifier><identifier>DOI: 10.1007/s10948-018-4948-5</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>BARIUM COMPOUNDS ; Characterization and Evaluation of Materials ; CHROMIUM ADDITIONS ; COMPUTERIZED SIMULATION ; Condensed Matter Physics ; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ; DENSITY FUNCTIONAL METHOD ; DOPED MATERIALS ; ELECTRONIC STRUCTURE ; FERROMAGNETISM ; Magnetic Materials ; MAGNETIC MOMENTS ; Magnetism ; Original Paper ; Physics ; Physics and Astronomy ; SELENIDES ; SPIN ORIENTATION ; Strongly Correlated Systems ; Superconductivity</subject><ispartof>Journal of superconductivity and novel magnetism, 2019-07, Vol.32 (7), p.2185-2192</ispartof><rights>Springer Science+Business Media, LLC, part of Springer Nature 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c316t-5bc516b03e8768f1681a98bbaa4e876d6a8825dba2857f5c67f4fe7b13594a883</citedby><cites>FETCH-LOGICAL-c316t-5bc516b03e8768f1681a98bbaa4e876d6a8825dba2857f5c67f4fe7b13594a883</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/s10948-018-4948-5$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s10948-018-4948-5$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>230,314,776,780,881,27903,27904,41467,42536,51297</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/22921179$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Bahloul, Hocine</creatorcontrib><creatorcontrib>Mokaddem, Allel</creatorcontrib><creatorcontrib>Doumi, Bendouma</creatorcontrib><creatorcontrib>Berber, Mohamed</creatorcontrib><creatorcontrib>Boudali, Abdelkader</creatorcontrib><title>Electronic Structures and Ferromagnetic Properties of 3d (Cr)-Doped BaSe Barium Selenide</title><title>Journal of superconductivity and novel magnetism</title><addtitle>J Supercond Nov Magn</addtitle><description>In this study, we have employed the first-principle methods based on spin-polarized density functional theory to investigate the structural parameters, the electronic structures, and the half-metallic ferromagnetic behavior of chromium (Cr)-doped barium selenide (BaSe) such as Ba
1 −
x
Cr
x
Se at concentrations
x
= 0.25, 0.5, and 0.75. The exchange and correlation potential is described by the generalized gradient approximation of Wu and Cohen (GGA-WC). The calculated structural parameters of BaSe are in good agreement with theoretical data. Our findings reveal that the p-d exchange coupling is ferromagnetic for Ba
0
.
75
Cr
0
.
25
Se and Ba
0
.
5
Cr
0
.
5
S, but it becomes anti-ferromagnetic for Ba
0
.
25
Cr
0
.
75
S. The electronic structures exhibit that the Ba
1 −
x
Cr
x
Se materials for all concentrations are half-metallic ferromagnets with spin polarization of 100% and total magnetic moment per Cr atom of 4 μ
B
. Therefore, the Ba
1 −
x
Cr
x
Se compounds are suitable candidates for possible spintronics applications.</description><subject>BARIUM COMPOUNDS</subject><subject>Characterization and Evaluation of Materials</subject><subject>CHROMIUM ADDITIONS</subject><subject>COMPUTERIZED SIMULATION</subject><subject>Condensed Matter Physics</subject><subject>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</subject><subject>DENSITY FUNCTIONAL METHOD</subject><subject>DOPED MATERIALS</subject><subject>ELECTRONIC STRUCTURE</subject><subject>FERROMAGNETISM</subject><subject>Magnetic Materials</subject><subject>MAGNETIC MOMENTS</subject><subject>Magnetism</subject><subject>Original Paper</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>SELENIDES</subject><subject>SPIN ORIENTATION</subject><subject>Strongly Correlated Systems</subject><subject>Superconductivity</subject><issn>1557-1939</issn><issn>1557-1947</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp9UE1LxDAQDaLguvoDvBW86KGatE2THnXdVWFBoQreQppO1y67yTJJD_57UyoevcwM72PgPUIuGb1llIo7z2hVyJQymRbjwY_IjHEuUlYV4vjvzqtTcub9ltKC57Sckc_lDkxAZ3uT1AEHEwYEn2jbJitAdHu9sRAi-YbuABj6SLouydvkeoE36WME2-RB1xAH9sM-qWEHtm_hnJx0eufh4nfPycdq-b54TtevTy-L-3VqclaGlDeGs7KhOUhRyo6VkulKNo3WxYi0pZYy422jM8lFx00puqID0bCcV0Xk8jm5mv46H3rlTR_AfBlnbYylsqzKGBNVVLFJZdB5j9CpA_Z7jd-KUTUWqKYCVSxQjQUqHj3Z5PFRazeAausGtDHMP6YfDqRyZg</recordid><startdate>20190715</startdate><enddate>20190715</enddate><creator>Bahloul, Hocine</creator><creator>Mokaddem, Allel</creator><creator>Doumi, Bendouma</creator><creator>Berber, Mohamed</creator><creator>Boudali, Abdelkader</creator><general>Springer US</general><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>20190715</creationdate><title>Electronic Structures and Ferromagnetic Properties of 3d (Cr)-Doped BaSe Barium Selenide</title><author>Bahloul, Hocine ; Mokaddem, Allel ; Doumi, Bendouma ; Berber, Mohamed ; Boudali, Abdelkader</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c316t-5bc516b03e8768f1681a98bbaa4e876d6a8825dba2857f5c67f4fe7b13594a883</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>BARIUM COMPOUNDS</topic><topic>Characterization and Evaluation of Materials</topic><topic>CHROMIUM ADDITIONS</topic><topic>COMPUTERIZED SIMULATION</topic><topic>Condensed Matter Physics</topic><topic>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</topic><topic>DENSITY FUNCTIONAL METHOD</topic><topic>DOPED MATERIALS</topic><topic>ELECTRONIC STRUCTURE</topic><topic>FERROMAGNETISM</topic><topic>Magnetic Materials</topic><topic>MAGNETIC MOMENTS</topic><topic>Magnetism</topic><topic>Original Paper</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>SELENIDES</topic><topic>SPIN ORIENTATION</topic><topic>Strongly Correlated Systems</topic><topic>Superconductivity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bahloul, Hocine</creatorcontrib><creatorcontrib>Mokaddem, Allel</creatorcontrib><creatorcontrib>Doumi, Bendouma</creatorcontrib><creatorcontrib>Berber, Mohamed</creatorcontrib><creatorcontrib>Boudali, Abdelkader</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>Journal of superconductivity and novel magnetism</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bahloul, Hocine</au><au>Mokaddem, Allel</au><au>Doumi, Bendouma</au><au>Berber, Mohamed</au><au>Boudali, Abdelkader</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electronic Structures and Ferromagnetic Properties of 3d (Cr)-Doped BaSe Barium Selenide</atitle><jtitle>Journal of superconductivity and novel magnetism</jtitle><stitle>J Supercond Nov Magn</stitle><date>2019-07-15</date><risdate>2019</risdate><volume>32</volume><issue>7</issue><spage>2185</spage><epage>2192</epage><pages>2185-2192</pages><issn>1557-1939</issn><eissn>1557-1947</eissn><abstract>In this study, we have employed the first-principle methods based on spin-polarized density functional theory to investigate the structural parameters, the electronic structures, and the half-metallic ferromagnetic behavior of chromium (Cr)-doped barium selenide (BaSe) such as Ba
1 −
x
Cr
x
Se at concentrations
x
= 0.25, 0.5, and 0.75. The exchange and correlation potential is described by the generalized gradient approximation of Wu and Cohen (GGA-WC). The calculated structural parameters of BaSe are in good agreement with theoretical data. Our findings reveal that the p-d exchange coupling is ferromagnetic for Ba
0
.
75
Cr
0
.
25
Se and Ba
0
.
5
Cr
0
.
5
S, but it becomes anti-ferromagnetic for Ba
0
.
25
Cr
0
.
75
S. The electronic structures exhibit that the Ba
1 −
x
Cr
x
Se materials for all concentrations are half-metallic ferromagnets with spin polarization of 100% and total magnetic moment per Cr atom of 4 μ
B
. Therefore, the Ba
1 −
x
Cr
x
Se compounds are suitable candidates for possible spintronics applications.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s10948-018-4948-5</doi><tpages>8</tpages></addata></record> |
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| recordid | cdi_osti_scitechconnect_22921179 |
| source | Springer Nature - Complete Springer Journals |
| subjects | BARIUM COMPOUNDS Characterization and Evaluation of Materials CHROMIUM ADDITIONS COMPUTERIZED SIMULATION Condensed Matter Physics CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY DENSITY FUNCTIONAL METHOD DOPED MATERIALS ELECTRONIC STRUCTURE FERROMAGNETISM Magnetic Materials MAGNETIC MOMENTS Magnetism Original Paper Physics Physics and Astronomy SELENIDES SPIN ORIENTATION Strongly Correlated Systems Superconductivity |
| title | Electronic Structures and Ferromagnetic Properties of 3d (Cr)-Doped BaSe Barium Selenide |
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