Electronic, magnetic and optical properties of double perovskite Sr2CuIrO6
The different magnetic ordering structures of double perovskite Sr 2 CuIrO 6 have been calculated, and the C-type antiferromagnetic structure can be determined according to the lowest energy principle, the partial density of states and the spin magnetic moments. The antiferromagnetic structure of do...
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| description | The different magnetic ordering structures of double perovskite Sr
2
CuIrO
6
have been calculated, and the C-type antiferromagnetic structure can be determined according to the lowest energy principle, the partial density of states and the spin magnetic moments. The antiferromagnetic structure of double perovskite Sr
2
CuIrO
6
can be explained by the semicovalent-exchange mechanism. Cu
2b
and Ir
2a
atoms are antiferromagnetically coupled in the
XY
-plane through the magnetic exchange chains of
Cu
2b
1
-O
8h
2
-Ir
2a
2
and
Ir
2a
1
-O
8h
1
-Cu
2b
2
, while Cu
2b
and Ir
2a
atoms are ferromagnetically coupled along the
Z
-axis through the magnetic exchange chains of
Ir
2a
1
-O
4e
1
-Cu
2b
1
and
Cu
2b
2
-O
4e
2
-Ir
2a
2
. The electronic structure calculated by the hybrid functional HSE06 indicates that double perovskite Sr
2
CuIrO
6
is an antiferromagnetic semiconductor with an indirect band gap. The electron transitions from O-2
p
orbitals in the valence bands to Ir-5
d
orbitals in the conduction bands play an important role in the optical properties of double perovskite Sr
2
CuIrO
6
, and it has high absorption coefficient in the ultraviolet region. |
| doi_str_mv | 10.1140/epjp/s13360-020-01054-8 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2919910287</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2919910287</sourcerecordid><originalsourceid>FETCH-LOGICAL-c334t-8826dc7ae2b6dbbf4b854ba82d48b0b0e575565e1acbf6344a7a0187611a81123</originalsourceid><addsrcrecordid>eNqFkFFLwzAQx4MoOOY-gwFfrculSZo-ypg6GexBfQ5Jmo7OrqlJK_jtjVbQNw-OO477_-_4IXQJ5AaAkaXrD_0yQp4LkhGaEghnmTxBMwolyThj7PRPf44WMR5IClYCK9kMPa5bZ4fgu8Ze46Ped25oLNZdhX2fOt3iPvjehaFxEfsaV340rcNp4t_jazM4_BToatyEnbhAZ7Vuo1v81Dl6uVs_rx6y7e5-s7rdZjbP2ZBJSUVlC-2oEZUxNTOSM6MlrZg0xBDHC84Fd6CtqUXOmC40AVkIAC0BaD5HV5Nv-uxtdHFQBz-GLp1UtISyBEJlkbaKacsGH2NwtepDc9ThQwFRX-zUFzs1sVOJnfpmp2RSykkZk6Lbu_Dr_5_0Exw-dMY</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2919910287</pqid></control><display><type>article</type><title>Electronic, magnetic and optical properties of double perovskite Sr2CuIrO6</title><source>Springer Nature - Complete Springer Journals</source><source>ProQuest Central UK/Ireland</source><source>ProQuest Central</source><creator>He, Dafang ; Du, Xue ; Liu, Yuqing ; Mei, Huayue ; Yuan, Hongkuan ; Cheng, Nanpu</creator><creatorcontrib>He, Dafang ; Du, Xue ; Liu, Yuqing ; Mei, Huayue ; Yuan, Hongkuan ; Cheng, Nanpu</creatorcontrib><description>The different magnetic ordering structures of double perovskite Sr
2
CuIrO
6
have been calculated, and the C-type antiferromagnetic structure can be determined according to the lowest energy principle, the partial density of states and the spin magnetic moments. The antiferromagnetic structure of double perovskite Sr
2
CuIrO
6
can be explained by the semicovalent-exchange mechanism. Cu
2b
and Ir
2a
atoms are antiferromagnetically coupled in the
XY
-plane through the magnetic exchange chains of
Cu
2b
1
-O
8h
2
-Ir
2a
2
and
Ir
2a
1
-O
8h
1
-Cu
2b
2
, while Cu
2b
and Ir
2a
atoms are ferromagnetically coupled along the
Z
-axis through the magnetic exchange chains of
Ir
2a
1
-O
4e
1
-Cu
2b
1
and
Cu
2b
2
-O
4e
2
-Ir
2a
2
. The electronic structure calculated by the hybrid functional HSE06 indicates that double perovskite Sr
2
CuIrO
6
is an antiferromagnetic semiconductor with an indirect band gap. The electron transitions from O-2
p
orbitals in the valence bands to Ir-5
d
orbitals in the conduction bands play an important role in the optical properties of double perovskite Sr
2
CuIrO
6
, and it has high absorption coefficient in the ultraviolet region.</description><identifier>ISSN: 2190-5444</identifier><identifier>EISSN: 2190-5444</identifier><identifier>DOI: 10.1140/epjp/s13360-020-01054-8</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Absorptivity ; Antiferromagnetism ; Applied and Technical Physics ; Atomic ; Chemical bonds ; Complex Systems ; Condensed Matter Physics ; Conduction bands ; Crystal structure ; Electron transitions ; Electronic structure ; Electrons ; Exchanging ; Ferromagnetism ; Magnetic moments ; Magnetic properties ; Mathematical analysis ; Mathematical and Computational Physics ; Molecular ; Optical and Plasma Physics ; Optical properties ; Orbitals ; Oxidation ; Perovskites ; Physical properties ; Physics ; Physics and Astronomy ; Regular Article ; Theoretical ; Valence band</subject><ispartof>European physical journal plus, 2021-01, Vol.136 (1), p.82, Article 82</ispartof><rights>The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2021</rights><rights>The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2021.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c334t-8826dc7ae2b6dbbf4b854ba82d48b0b0e575565e1acbf6344a7a0187611a81123</citedby><cites>FETCH-LOGICAL-c334t-8826dc7ae2b6dbbf4b854ba82d48b0b0e575565e1acbf6344a7a0187611a81123</cites><orcidid>0000-0002-3132-3078</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1140/epjp/s13360-020-01054-8$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://www.proquest.com/docview/2919910287?pq-origsite=primo$$EHTML$$P50$$Gproquest$$H</linktohtml><link.rule.ids>314,776,780,21368,27903,27904,33723,41467,42536,43784,51298,64362,64366,72216</link.rule.ids></links><search><creatorcontrib>He, Dafang</creatorcontrib><creatorcontrib>Du, Xue</creatorcontrib><creatorcontrib>Liu, Yuqing</creatorcontrib><creatorcontrib>Mei, Huayue</creatorcontrib><creatorcontrib>Yuan, Hongkuan</creatorcontrib><creatorcontrib>Cheng, Nanpu</creatorcontrib><title>Electronic, magnetic and optical properties of double perovskite Sr2CuIrO6</title><title>European physical journal plus</title><addtitle>Eur. Phys. J. Plus</addtitle><description>The different magnetic ordering structures of double perovskite Sr
2
CuIrO
6
have been calculated, and the C-type antiferromagnetic structure can be determined according to the lowest energy principle, the partial density of states and the spin magnetic moments. The antiferromagnetic structure of double perovskite Sr
2
CuIrO
6
can be explained by the semicovalent-exchange mechanism. Cu
2b
and Ir
2a
atoms are antiferromagnetically coupled in the
XY
-plane through the magnetic exchange chains of
Cu
2b
1
-O
8h
2
-Ir
2a
2
and
Ir
2a
1
-O
8h
1
-Cu
2b
2
, while Cu
2b
and Ir
2a
atoms are ferromagnetically coupled along the
Z
-axis through the magnetic exchange chains of
Ir
2a
1
-O
4e
1
-Cu
2b
1
and
Cu
2b
2
-O
4e
2
-Ir
2a
2
. The electronic structure calculated by the hybrid functional HSE06 indicates that double perovskite Sr
2
CuIrO
6
is an antiferromagnetic semiconductor with an indirect band gap. The electron transitions from O-2
p
orbitals in the valence bands to Ir-5
d
orbitals in the conduction bands play an important role in the optical properties of double perovskite Sr
2
CuIrO
6
, and it has high absorption coefficient in the ultraviolet region.</description><subject>Absorptivity</subject><subject>Antiferromagnetism</subject><subject>Applied and Technical Physics</subject><subject>Atomic</subject><subject>Chemical bonds</subject><subject>Complex Systems</subject><subject>Condensed Matter Physics</subject><subject>Conduction bands</subject><subject>Crystal structure</subject><subject>Electron transitions</subject><subject>Electronic structure</subject><subject>Electrons</subject><subject>Exchanging</subject><subject>Ferromagnetism</subject><subject>Magnetic moments</subject><subject>Magnetic properties</subject><subject>Mathematical analysis</subject><subject>Mathematical and Computational Physics</subject><subject>Molecular</subject><subject>Optical and Plasma Physics</subject><subject>Optical properties</subject><subject>Orbitals</subject><subject>Oxidation</subject><subject>Perovskites</subject><subject>Physical properties</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Regular Article</subject><subject>Theoretical</subject><subject>Valence band</subject><issn>2190-5444</issn><issn>2190-5444</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><sourceid>AFKRA</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNqFkFFLwzAQx4MoOOY-gwFfrculSZo-ypg6GexBfQ5Jmo7OrqlJK_jtjVbQNw-OO477_-_4IXQJ5AaAkaXrD_0yQp4LkhGaEghnmTxBMwolyThj7PRPf44WMR5IClYCK9kMPa5bZ4fgu8Ze46Ped25oLNZdhX2fOt3iPvjehaFxEfsaV340rcNp4t_jazM4_BToatyEnbhAZ7Vuo1v81Dl6uVs_rx6y7e5-s7rdZjbP2ZBJSUVlC-2oEZUxNTOSM6MlrZg0xBDHC84Fd6CtqUXOmC40AVkIAC0BaD5HV5Nv-uxtdHFQBz-GLp1UtISyBEJlkbaKacsGH2NwtepDc9ThQwFRX-zUFzs1sVOJnfpmp2RSykkZk6Lbu_Dr_5_0Exw-dMY</recordid><startdate>20210101</startdate><enddate>20210101</enddate><creator>He, Dafang</creator><creator>Du, Xue</creator><creator>Liu, Yuqing</creator><creator>Mei, Huayue</creator><creator>Yuan, Hongkuan</creator><creator>Cheng, Nanpu</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FE</scope><scope>8FG</scope><scope>AEUYN</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>BHPHI</scope><scope>BKSAR</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>P5Z</scope><scope>P62</scope><scope>PCBAR</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><orcidid>https://orcid.org/0000-0002-3132-3078</orcidid></search><sort><creationdate>20210101</creationdate><title>Electronic, magnetic and optical properties of double perovskite Sr2CuIrO6</title><author>He, Dafang ; Du, Xue ; Liu, Yuqing ; Mei, Huayue ; Yuan, Hongkuan ; Cheng, Nanpu</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c334t-8826dc7ae2b6dbbf4b854ba82d48b0b0e575565e1acbf6344a7a0187611a81123</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Absorptivity</topic><topic>Antiferromagnetism</topic><topic>Applied and Technical Physics</topic><topic>Atomic</topic><topic>Chemical bonds</topic><topic>Complex Systems</topic><topic>Condensed Matter Physics</topic><topic>Conduction bands</topic><topic>Crystal structure</topic><topic>Electron transitions</topic><topic>Electronic structure</topic><topic>Electrons</topic><topic>Exchanging</topic><topic>Ferromagnetism</topic><topic>Magnetic moments</topic><topic>Magnetic properties</topic><topic>Mathematical analysis</topic><topic>Mathematical and Computational Physics</topic><topic>Molecular</topic><topic>Optical and Plasma Physics</topic><topic>Optical properties</topic><topic>Orbitals</topic><topic>Oxidation</topic><topic>Perovskites</topic><topic>Physical properties</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Regular Article</topic><topic>Theoretical</topic><topic>Valence band</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>He, Dafang</creatorcontrib><creatorcontrib>Du, Xue</creatorcontrib><creatorcontrib>Liu, Yuqing</creatorcontrib><creatorcontrib>Mei, Huayue</creatorcontrib><creatorcontrib>Yuan, Hongkuan</creatorcontrib><creatorcontrib>Cheng, Nanpu</creatorcontrib><collection>CrossRef</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest One Sustainability</collection><collection>ProQuest Central UK/Ireland</collection><collection>Advanced Technologies & Aerospace Collection</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>Natural Science Collection</collection><collection>Earth, Atmospheric & Aquatic Science Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>Advanced Technologies & Aerospace Database</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>Earth, Atmospheric & Aquatic Science Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><jtitle>European physical journal plus</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>He, Dafang</au><au>Du, Xue</au><au>Liu, Yuqing</au><au>Mei, Huayue</au><au>Yuan, Hongkuan</au><au>Cheng, Nanpu</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electronic, magnetic and optical properties of double perovskite Sr2CuIrO6</atitle><jtitle>European physical journal plus</jtitle><stitle>Eur. Phys. J. Plus</stitle><date>2021-01-01</date><risdate>2021</risdate><volume>136</volume><issue>1</issue><spage>82</spage><pages>82-</pages><artnum>82</artnum><issn>2190-5444</issn><eissn>2190-5444</eissn><abstract>The different magnetic ordering structures of double perovskite Sr
2
CuIrO
6
have been calculated, and the C-type antiferromagnetic structure can be determined according to the lowest energy principle, the partial density of states and the spin magnetic moments. The antiferromagnetic structure of double perovskite Sr
2
CuIrO
6
can be explained by the semicovalent-exchange mechanism. Cu
2b
and Ir
2a
atoms are antiferromagnetically coupled in the
XY
-plane through the magnetic exchange chains of
Cu
2b
1
-O
8h
2
-Ir
2a
2
and
Ir
2a
1
-O
8h
1
-Cu
2b
2
, while Cu
2b
and Ir
2a
atoms are ferromagnetically coupled along the
Z
-axis through the magnetic exchange chains of
Ir
2a
1
-O
4e
1
-Cu
2b
1
and
Cu
2b
2
-O
4e
2
-Ir
2a
2
. The electronic structure calculated by the hybrid functional HSE06 indicates that double perovskite Sr
2
CuIrO
6
is an antiferromagnetic semiconductor with an indirect band gap. The electron transitions from O-2
p
orbitals in the valence bands to Ir-5
d
orbitals in the conduction bands play an important role in the optical properties of double perovskite Sr
2
CuIrO
6
, and it has high absorption coefficient in the ultraviolet region.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1140/epjp/s13360-020-01054-8</doi><orcidid>https://orcid.org/0000-0002-3132-3078</orcidid></addata></record> |
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| source | Springer Nature - Complete Springer Journals; ProQuest Central UK/Ireland; ProQuest Central |
| subjects | Absorptivity Antiferromagnetism Applied and Technical Physics Atomic Chemical bonds Complex Systems Condensed Matter Physics Conduction bands Crystal structure Electron transitions Electronic structure Electrons Exchanging Ferromagnetism Magnetic moments Magnetic properties Mathematical analysis Mathematical and Computational Physics Molecular Optical and Plasma Physics Optical properties Orbitals Oxidation Perovskites Physical properties Physics Physics and Astronomy Regular Article Theoretical Valence band |
| title | Electronic, magnetic and optical properties of double perovskite Sr2CuIrO6 |
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