DFT Analysis of Ferromagnetism in Zigzag and Armchair CuO Nanosheets
We report the structural, electronic, and magnetic properties of “zigzag” and “armchair” CuO nanosheets. The density function theory (DFT)-based ab initio approach has been applied through revised Perdew, Burke, and Ernzerhof (rPBE) parameterized spin generalized-gradient approximation (SGGA) + mean...
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| Veröffentlicht in: | Physics of the solid state 2020-08, Vol.62 (8), p.1361-1369 |
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| creator | Yadav, T. P. Srivastava, A. Kaphle, G. C. |
| description | We report the structural, electronic, and magnetic properties of “zigzag” and “armchair” CuO nanosheets. The density function theory (DFT)-based ab initio approach has been applied through revised Perdew, Burke, and Ernzerhof (rPBE) parameterized spin generalized-gradient approximation (SGGA) + mean-field Hubbard correction (
U
) exchange-correlation functional. In comparison to the semiconducting bulk CuO, the other forms of CuO nanosheets show metallic behavior and their structural stabilities have been analyzed through binding energy estimation. Using SGGA, the computed magnetic moment per atom of zigzag CuO nanosheet varies irregularly between 0.66 and 1.19 μ
B
, whereas for armchair CuO, between 0.59 and 1.53 μ
B
. The addition of
U
changes this variation from 0.68 to 0.76 μ
B
in zigzag and from 0.62 to 1.29 μ
B
in armchair nanosheets, respectively. The computed spin polarization as unity or less than unity identifies the ferromagnetism in these materials. Obtained results of CuO nanosheets defend them as a potential candidate for a variety of electronic devices like gas sensors, electrodes, energy storage devices, etc. |
| doi_str_mv | 10.1134/S1063783420080314 |
| format | Article |
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U
) exchange-correlation functional. In comparison to the semiconducting bulk CuO, the other forms of CuO nanosheets show metallic behavior and their structural stabilities have been analyzed through binding energy estimation. Using SGGA, the computed magnetic moment per atom of zigzag CuO nanosheet varies irregularly between 0.66 and 1.19 μ
B
, whereas for armchair CuO, between 0.59 and 1.53 μ
B
. The addition of
U
changes this variation from 0.68 to 0.76 μ
B
in zigzag and from 0.62 to 1.29 μ
B
in armchair nanosheets, respectively. The computed spin polarization as unity or less than unity identifies the ferromagnetism in these materials. Obtained results of CuO nanosheets defend them as a potential candidate for a variety of electronic devices like gas sensors, electrodes, energy storage devices, etc.</description><identifier>ISSN: 1063-7834</identifier><identifier>EISSN: 1090-6460</identifier><identifier>DOI: 10.1134/S1063783420080314</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Analysis ; Computation ; Copper oxide ; Cuprite ; Density functional theory ; Electronic devices ; Energy storage ; Ferromagnetism ; Force and energy ; Gas sensors ; Magnetic moments ; Magnetic properties ; Magnetism ; Nanosheets ; Physics ; Physics and Astronomy ; Polarization (spin alignment) ; Solid State Physics ; Structural stability ; Unity</subject><ispartof>Physics of the solid state, 2020-08, Vol.62 (8), p.1361-1369</ispartof><rights>Pleiades Publishing, Ltd. 2020</rights><rights>COPYRIGHT 2020 Springer</rights><rights>Pleiades Publishing, Ltd. 2020.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c341t-44ed287d71833de79b0992455da7206bfa923878e1a8d9ecf0508aef28c084993</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S1063783420080314$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S1063783420080314$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27922,27923,41486,42555,51317</link.rule.ids></links><search><creatorcontrib>Yadav, T. P.</creatorcontrib><creatorcontrib>Srivastava, A.</creatorcontrib><creatorcontrib>Kaphle, G. C.</creatorcontrib><title>DFT Analysis of Ferromagnetism in Zigzag and Armchair CuO Nanosheets</title><title>Physics of the solid state</title><addtitle>Phys. Solid State</addtitle><description>We report the structural, electronic, and magnetic properties of “zigzag” and “armchair” CuO nanosheets. The density function theory (DFT)-based ab initio approach has been applied through revised Perdew, Burke, and Ernzerhof (rPBE) parameterized spin generalized-gradient approximation (SGGA) + mean-field Hubbard correction (
U
) exchange-correlation functional. In comparison to the semiconducting bulk CuO, the other forms of CuO nanosheets show metallic behavior and their structural stabilities have been analyzed through binding energy estimation. Using SGGA, the computed magnetic moment per atom of zigzag CuO nanosheet varies irregularly between 0.66 and 1.19 μ
B
, whereas for armchair CuO, between 0.59 and 1.53 μ
B
. The addition of
U
changes this variation from 0.68 to 0.76 μ
B
in zigzag and from 0.62 to 1.29 μ
B
in armchair nanosheets, respectively. The computed spin polarization as unity or less than unity identifies the ferromagnetism in these materials. Obtained results of CuO nanosheets defend them as a potential candidate for a variety of electronic devices like gas sensors, electrodes, energy storage devices, etc.</description><subject>Analysis</subject><subject>Computation</subject><subject>Copper oxide</subject><subject>Cuprite</subject><subject>Density functional theory</subject><subject>Electronic devices</subject><subject>Energy storage</subject><subject>Ferromagnetism</subject><subject>Force and energy</subject><subject>Gas sensors</subject><subject>Magnetic moments</subject><subject>Magnetic properties</subject><subject>Magnetism</subject><subject>Nanosheets</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Polarization (spin alignment)</subject><subject>Solid State Physics</subject><subject>Structural stability</subject><subject>Unity</subject><issn>1063-7834</issn><issn>1090-6460</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp1kU1Lw0AQQIMoWKs_wNuCJw-psx9Jdo-htVooFmy9eAnbZJJuaZK6m4D115sSQYrIHGaYeW8YGM-7pTCilIuHJYWQR5ILBiCBU3HmDSgo8EMRwvmxDrl_nF96V85tASilgRp4k8l0ReJK7w7OOFLnZIrW1qUuKmyMK4mpyLspvnRBdJWR2JbpRhtLxu2CvOiqdhvExl17F7neObz5yUPvbfq4Gj_788XTbBzP_ZQL2vhCYMZklEVUcp5hpNagFBNBkOmIQbjOtWJcRhKplpnCNIcApMacyRSkUIoPvbt-797WHy26JtnWre2OdwkTXEiumIKOGvVUoXeYmCqvG6vTLjIsTVpXmJuuH4ecSRqEgeyE-xOhYxr8bArdOpfMlq-nLO3Z1NbOWcyTvTWltoeEQnL8RPLnE53Desd1bFWg_T37f-kb_9uGpQ</recordid><startdate>20200801</startdate><enddate>20200801</enddate><creator>Yadav, T. P.</creator><creator>Srivastava, A.</creator><creator>Kaphle, G. C.</creator><general>Pleiades Publishing</general><general>Springer</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>ISR</scope></search><sort><creationdate>20200801</creationdate><title>DFT Analysis of Ferromagnetism in Zigzag and Armchair CuO Nanosheets</title><author>Yadav, T. P. ; Srivastava, A. ; Kaphle, G. C.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c341t-44ed287d71833de79b0992455da7206bfa923878e1a8d9ecf0508aef28c084993</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Analysis</topic><topic>Computation</topic><topic>Copper oxide</topic><topic>Cuprite</topic><topic>Density functional theory</topic><topic>Electronic devices</topic><topic>Energy storage</topic><topic>Ferromagnetism</topic><topic>Force and energy</topic><topic>Gas sensors</topic><topic>Magnetic moments</topic><topic>Magnetic properties</topic><topic>Magnetism</topic><topic>Nanosheets</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Polarization (spin alignment)</topic><topic>Solid State Physics</topic><topic>Structural stability</topic><topic>Unity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Yadav, T. P.</creatorcontrib><creatorcontrib>Srivastava, A.</creatorcontrib><creatorcontrib>Kaphle, G. C.</creatorcontrib><collection>CrossRef</collection><collection>Gale In Context: Science</collection><jtitle>Physics of the solid state</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Yadav, T. P.</au><au>Srivastava, A.</au><au>Kaphle, G. C.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>DFT Analysis of Ferromagnetism in Zigzag and Armchair CuO Nanosheets</atitle><jtitle>Physics of the solid state</jtitle><stitle>Phys. Solid State</stitle><date>2020-08-01</date><risdate>2020</risdate><volume>62</volume><issue>8</issue><spage>1361</spage><epage>1369</epage><pages>1361-1369</pages><issn>1063-7834</issn><eissn>1090-6460</eissn><abstract>We report the structural, electronic, and magnetic properties of “zigzag” and “armchair” CuO nanosheets. The density function theory (DFT)-based ab initio approach has been applied through revised Perdew, Burke, and Ernzerhof (rPBE) parameterized spin generalized-gradient approximation (SGGA) + mean-field Hubbard correction (
U
) exchange-correlation functional. In comparison to the semiconducting bulk CuO, the other forms of CuO nanosheets show metallic behavior and their structural stabilities have been analyzed through binding energy estimation. Using SGGA, the computed magnetic moment per atom of zigzag CuO nanosheet varies irregularly between 0.66 and 1.19 μ
B
, whereas for armchair CuO, between 0.59 and 1.53 μ
B
. The addition of
U
changes this variation from 0.68 to 0.76 μ
B
in zigzag and from 0.62 to 1.29 μ
B
in armchair nanosheets, respectively. The computed spin polarization as unity or less than unity identifies the ferromagnetism in these materials. Obtained results of CuO nanosheets defend them as a potential candidate for a variety of electronic devices like gas sensors, electrodes, energy storage devices, etc.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S1063783420080314</doi><tpages>9</tpages></addata></record> |
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| subjects | Analysis Computation Copper oxide Cuprite Density functional theory Electronic devices Energy storage Ferromagnetism Force and energy Gas sensors Magnetic moments Magnetic properties Magnetism Nanosheets Physics Physics and Astronomy Polarization (spin alignment) Solid State Physics Structural stability Unity |
| title | DFT Analysis of Ferromagnetism in Zigzag and Armchair CuO Nanosheets |
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