Structural, electronic, and magnetic properties of Co-doped ZnO
Density functional theory based calculations have been carried out to study structural, electronic, and magnetic properties of Znl-xCoxO （x = 0, 0.25, 0.50, 0.75） in the zinc-blende phase, and the generalized gradient approximation proposed by Wu and Cohen has been used. Our calculated lattice const...
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| Veröffentlicht in: | Chinese physics B 2012-09, Vol.21 (9), p.414-421 |
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| creator | Haq, Bakhtiar Ul Afaq, A. Ahmed, R. Naseem, S. |
| description | Density functional theory based calculations have been carried out to study structural, electronic, and magnetic properties of Znl-xCoxO （x = 0, 0.25, 0.50, 0.75） in the zinc-blende phase, and the generalized gradient approximation proposed by Wu and Cohen has been used. Our calculated lattice constants decrease while the bulk moduli increase with the increase of Co2＋ concentration. The calculated spin polarized band structures show the metallic behavior of Co-doped ZnO for both the up and the down spin cases with various doping concentrations. Moreover, the electron population is found to shift from the Zn-O bond to the Co-O bond with the increase of Co2~ concentration. The total magnetic moment~ the interstitial magnetic moment, the valence and the conduction band edge spin splitting energies, and the exchange constants decrease, while the local magnetic moments of Zn, Co, O, the exchange spin splitting energies, and crystal field splitting energies increase with the increase of dopant concentration. |
| doi_str_mv | 10.1088/1674-1056/21/9/097101 |
| format | Article |
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Our calculated lattice constants decrease while the bulk moduli increase with the increase of Co2＋ concentration. The calculated spin polarized band structures show the metallic behavior of Co-doped ZnO for both the up and the down spin cases with various doping concentrations. Moreover, the electron population is found to shift from the Zn-O bond to the Co-O bond with the increase of Co2~ concentration. The total magnetic moment~ the interstitial magnetic moment, the valence and the conduction band edge spin splitting energies, and the exchange constants decrease, while the local magnetic moments of Zn, Co, O, the exchange spin splitting energies, and crystal field splitting energies increase with the increase of dopant concentration.</description><identifier>ISSN: 1674-1056</identifier><identifier>EISSN: 2058-3834</identifier><identifier>EISSN: 1741-4199</identifier><identifier>DOI: 10.1088/1674-1056/21/9/097101</identifier><language>eng</language><subject>Cobalt ; Electronics ; Exchange ; Magnetic moment ; Magnetic properties ; Mathematical analysis ; Splitting ; Zinc ; Zinc oxide ; ZnO ; 二氧化碳浓度升高 ; 密度泛函理论 ; 掺杂浓度 ; 电子 ; 磁特性 ; 能带结构</subject><ispartof>Chinese physics B, 2012-09, Vol.21 (9), p.414-421</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c312t-10baffa37e79a0bf383c8f70992f8b24d2b6506f0741be31c60bbee01a5b5aa33</citedby><cites>FETCH-LOGICAL-c312t-10baffa37e79a0bf383c8f70992f8b24d2b6506f0741be31c60bbee01a5b5aa33</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://image.cqvip.com/vip1000/qk/85823A/85823A.jpg</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Haq, Bakhtiar Ul</creatorcontrib><creatorcontrib>Afaq, A.</creatorcontrib><creatorcontrib>Ahmed, R.</creatorcontrib><creatorcontrib>Naseem, S.</creatorcontrib><title>Structural, electronic, and magnetic properties of Co-doped ZnO</title><title>Chinese physics B</title><addtitle>Chinese Physics</addtitle><description>Density functional theory based calculations have been carried out to study structural, electronic, and magnetic properties of Znl-xCoxO （x = 0, 0.25, 0.50, 0.75） in the zinc-blende phase, and the generalized gradient approximation proposed by Wu and Cohen has been used. Our calculated lattice constants decrease while the bulk moduli increase with the increase of Co2＋ concentration. The calculated spin polarized band structures show the metallic behavior of Co-doped ZnO for both the up and the down spin cases with various doping concentrations. Moreover, the electron population is found to shift from the Zn-O bond to the Co-O bond with the increase of Co2~ concentration. The total magnetic moment~ the interstitial magnetic moment, the valence and the conduction band edge spin splitting energies, and the exchange constants decrease, while the local magnetic moments of Zn, Co, O, the exchange spin splitting energies, and crystal field splitting energies increase with the increase of dopant concentration.</description><subject>Cobalt</subject><subject>Electronics</subject><subject>Exchange</subject><subject>Magnetic moment</subject><subject>Magnetic properties</subject><subject>Mathematical analysis</subject><subject>Splitting</subject><subject>Zinc</subject><subject>Zinc oxide</subject><subject>ZnO</subject><subject>二氧化碳浓度升高</subject><subject>密度泛函理论</subject><subject>掺杂浓度</subject><subject>电子</subject><subject>磁特性</subject><subject>能带结构</subject><issn>1674-1056</issn><issn>2058-3834</issn><issn>1741-4199</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNo9kM1OwzAQhC0EEqXwCEjhxqEhu3YcJyeEKv6kSj0AFy6W7dglKHVaOznw9iRq1dNqpZndmY-QW4QHhLLMsBB5isCLjGJWZVAJBDwjMwq8TFnJ8nMyO2kuyVWMvwAFAmUz8vjRh8H0Q1DtIrGtNX3ofGMWifJ1slUbb_vGJLvQ7WzoGxuTziXLLq3HvU6-_fqaXDjVRntznHPy9fL8uXxLV-vX9-XTKjUMaT9-1so5xYQVlQLtxlSmdAKqirpS07ymuuBQOBA5asvQFKC1tYCKa64UY3Nyf7g7RtkPNvZy20Rj21Z52w1RouCM8xywGqX8IDWhizFYJ3eh2arwJxHkBExOMOQEQ1KUlTwAG313R99P5zf7xm9OxnwswUsG7B-6jmi1</recordid><startdate>20120901</startdate><enddate>20120901</enddate><creator>Haq, Bakhtiar Ul</creator><creator>Afaq, A.</creator><creator>Ahmed, R.</creator><creator>Naseem, S.</creator><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>~WA</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20120901</creationdate><title>Structural, electronic, and magnetic properties of Co-doped ZnO</title><author>Haq, Bakhtiar Ul ; Afaq, A. ; Ahmed, R. ; Naseem, S.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c312t-10baffa37e79a0bf383c8f70992f8b24d2b6506f0741be31c60bbee01a5b5aa33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Cobalt</topic><topic>Electronics</topic><topic>Exchange</topic><topic>Magnetic moment</topic><topic>Magnetic properties</topic><topic>Mathematical analysis</topic><topic>Splitting</topic><topic>Zinc</topic><topic>Zinc oxide</topic><topic>ZnO</topic><topic>二氧化碳浓度升高</topic><topic>密度泛函理论</topic><topic>掺杂浓度</topic><topic>电子</topic><topic>磁特性</topic><topic>能带结构</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Haq, Bakhtiar Ul</creatorcontrib><creatorcontrib>Afaq, A.</creatorcontrib><creatorcontrib>Ahmed, R.</creatorcontrib><creatorcontrib>Naseem, S.</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>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Chinese physics B</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Haq, Bakhtiar Ul</au><au>Afaq, A.</au><au>Ahmed, R.</au><au>Naseem, S.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural, electronic, and magnetic properties of Co-doped ZnO</atitle><jtitle>Chinese physics B</jtitle><addtitle>Chinese Physics</addtitle><date>2012-09-01</date><risdate>2012</risdate><volume>21</volume><issue>9</issue><spage>414</spage><epage>421</epage><pages>414-421</pages><issn>1674-1056</issn><eissn>2058-3834</eissn><eissn>1741-4199</eissn><abstract>Density functional theory based calculations have been carried out to study structural, electronic, and magnetic properties of Znl-xCoxO （x = 0, 0.25, 0.50, 0.75） in the zinc-blende phase, and the generalized gradient approximation proposed by Wu and Cohen has been used. Our calculated lattice constants decrease while the bulk moduli increase with the increase of Co2＋ concentration. The calculated spin polarized band structures show the metallic behavior of Co-doped ZnO for both the up and the down spin cases with various doping concentrations. Moreover, the electron population is found to shift from the Zn-O bond to the Co-O bond with the increase of Co2~ concentration. The total magnetic moment~ the interstitial magnetic moment, the valence and the conduction band edge spin splitting energies, and the exchange constants decrease, while the local magnetic moments of Zn, Co, O, the exchange spin splitting energies, and crystal field splitting energies increase with the increase of dopant concentration.</abstract><doi>10.1088/1674-1056/21/9/097101</doi><tpages>8</tpages></addata></record> |
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| ispartof | Chinese physics B, 2012-09, Vol.21 (9), p.414-421 |
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| language | eng |
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| source | IOP Publishing Journals |
| subjects | Cobalt Electronics Exchange Magnetic moment Magnetic properties Mathematical analysis Splitting Zinc Zinc oxide ZnO 二氧化碳浓度升高 密度泛函理论 掺杂浓度 电子 磁特性 能带结构 |
| title | Structural, electronic, and magnetic properties of Co-doped ZnO |
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