Electronic and optical properties of ZnCr2Se4 as explored by first principles and crystal field calculations
Optical, structural, electronic and elastic properties of ZnCr2Se4 have been theoretically modelled using two different approaches: semi‐empirical model of crystal field and ab initio DFT‐based calculations. The former allows for calculations of electronic levels of six‐fold coordinated Cr3+ ions in...
Gespeichert in:
| Veröffentlicht in: | Physica status solidi. C 2011-09, Vol.8 (9), p.2585-2588 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 2588 |
|---|---|
| container_issue | 9 |
| container_start_page | 2585 |
| container_title | Physica status solidi. C |
| container_volume | 8 |
| creator | Avram, Nicolae M. Brik, Mikhail G. Sildos, Ilmo |
| description | Optical, structural, electronic and elastic properties of ZnCr2Se4 have been theoretically modelled using two different approaches: semi‐empirical model of crystal field and ab initio DFT‐based calculations. The former allows for calculations of electronic levels of six‐fold coordinated Cr3+ ions in a crystal field and direct comparison with experimental absorption spectra. The latter allows for analysis of the band structure, density of states, elastic properties and pressure effects for the considered compound. All obtained results are compared with corresponding experimental values; good agreement between the results of calculations and experimental data was demonstrated (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) |
| doi_str_mv | 10.1002/pssc.201084063 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_wiley</sourceid><recordid>TN_cdi_proquest_miscellaneous_1031288210</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1031288210</sourcerecordid><originalsourceid>FETCH-LOGICAL-i2763-1879bdd280588346840cf2ab171ff4fcc5f8bf42d82da989c96679f3a9eb57b53</originalsourceid><addsrcrecordid>eNo9kM9LwzAcxYMoOKdXzzl66cyPNkmPUucUxxSmCF5CmiYQzdqadLj-92ZMdnrfL3zeg_cAuMZohhEit32MekYQRiJHjJ6ACWYYZZjl5DTdgpGM0QKfg4sYvxCiBcJsAvzcGz2ErnUaqraBXT84rTzsQ9ebMDgTYWfhZ1sFsjY5VBGaXe-7YBpYj9C6EIfEula73id2H6HDGIcUYZ3x6VNeb70aXNfGS3BmlY_m6l-n4P1h_lY9ZsuXxVN1t8wc4YxmWPCybhoiUCEEzVnqoy1RNebY2txqXVhR25w0gjSqFKUuGeOlpao0dcHrgk7BzSE3tfjZmjjIjYvaeK9a022jxIhiIgRJOgXlAf113owyVdmoMCZC7jeV-03lcVP5ul5Xxy95s4PXxcHsjl4VviXjlBfyY7WQVX5fFiv-LDn9AwayfbU</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1031288210</pqid></control><display><type>article</type><title>Electronic and optical properties of ZnCr2Se4 as explored by first principles and crystal field calculations</title><source>Access via Wiley Online Library</source><creator>Avram, Nicolae M. ; Brik, Mikhail G. ; Sildos, Ilmo</creator><creatorcontrib>Avram, Nicolae M. ; Brik, Mikhail G. ; Sildos, Ilmo</creatorcontrib><description>Optical, structural, electronic and elastic properties of ZnCr2Se4 have been theoretically modelled using two different approaches: semi‐empirical model of crystal field and ab initio DFT‐based calculations. The former allows for calculations of electronic levels of six‐fold coordinated Cr3+ ions in a crystal field and direct comparison with experimental absorption spectra. The latter allows for analysis of the band structure, density of states, elastic properties and pressure effects for the considered compound. All obtained results are compared with corresponding experimental values; good agreement between the results of calculations and experimental data was demonstrated (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)</description><identifier>ISSN: 1862-6351</identifier><identifier>ISSN: 1610-1642</identifier><identifier>EISSN: 1610-1642</identifier><identifier>DOI: 10.1002/pssc.201084063</identifier><language>eng</language><publisher>Berlin: WILEY-VCH Verlag</publisher><subject>ab-initio calculations ; absorption spectra ; band structure ; Band structure of solids ; crystal field theory ; Crystal structure ; Crystals ; Elastic constants ; Electronics ; Mathematical models ; Optical properties ; Solid state physics</subject><ispartof>Physica status solidi. C, 2011-09, Vol.8 (9), p.2585-2588</ispartof><rights>Copyright © 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fpssc.201084063$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fpssc.201084063$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,780,784,1417,27924,27925,45574,45575</link.rule.ids></links><search><creatorcontrib>Avram, Nicolae M.</creatorcontrib><creatorcontrib>Brik, Mikhail G.</creatorcontrib><creatorcontrib>Sildos, Ilmo</creatorcontrib><title>Electronic and optical properties of ZnCr2Se4 as explored by first principles and crystal field calculations</title><title>Physica status solidi. C</title><addtitle>Phys. Status Solidi C</addtitle><description>Optical, structural, electronic and elastic properties of ZnCr2Se4 have been theoretically modelled using two different approaches: semi‐empirical model of crystal field and ab initio DFT‐based calculations. The former allows for calculations of electronic levels of six‐fold coordinated Cr3+ ions in a crystal field and direct comparison with experimental absorption spectra. The latter allows for analysis of the band structure, density of states, elastic properties and pressure effects for the considered compound. All obtained results are compared with corresponding experimental values; good agreement between the results of calculations and experimental data was demonstrated (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)</description><subject>ab-initio calculations</subject><subject>absorption spectra</subject><subject>band structure</subject><subject>Band structure of solids</subject><subject>crystal field theory</subject><subject>Crystal structure</subject><subject>Crystals</subject><subject>Elastic constants</subject><subject>Electronics</subject><subject>Mathematical models</subject><subject>Optical properties</subject><subject>Solid state physics</subject><issn>1862-6351</issn><issn>1610-1642</issn><issn>1610-1642</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><recordid>eNo9kM9LwzAcxYMoOKdXzzl66cyPNkmPUucUxxSmCF5CmiYQzdqadLj-92ZMdnrfL3zeg_cAuMZohhEit32MekYQRiJHjJ6ACWYYZZjl5DTdgpGM0QKfg4sYvxCiBcJsAvzcGz2ErnUaqraBXT84rTzsQ9ebMDgTYWfhZ1sFsjY5VBGaXe-7YBpYj9C6EIfEula73id2H6HDGIcUYZ3x6VNeb70aXNfGS3BmlY_m6l-n4P1h_lY9ZsuXxVN1t8wc4YxmWPCybhoiUCEEzVnqoy1RNebY2txqXVhR25w0gjSqFKUuGeOlpao0dcHrgk7BzSE3tfjZmjjIjYvaeK9a022jxIhiIgRJOgXlAf113owyVdmoMCZC7jeV-03lcVP5ul5Xxy95s4PXxcHsjl4VviXjlBfyY7WQVX5fFiv-LDn9AwayfbU</recordid><startdate>201109</startdate><enddate>201109</enddate><creator>Avram, Nicolae M.</creator><creator>Brik, Mikhail G.</creator><creator>Sildos, Ilmo</creator><general>WILEY-VCH Verlag</general><general>WILEY‐VCH Verlag</general><scope>BSCLL</scope><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>201109</creationdate><title>Electronic and optical properties of ZnCr2Se4 as explored by first principles and crystal field calculations</title><author>Avram, Nicolae M. ; Brik, Mikhail G. ; Sildos, Ilmo</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-i2763-1879bdd280588346840cf2ab171ff4fcc5f8bf42d82da989c96679f3a9eb57b53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>ab-initio calculations</topic><topic>absorption spectra</topic><topic>band structure</topic><topic>Band structure of solids</topic><topic>crystal field theory</topic><topic>Crystal structure</topic><topic>Crystals</topic><topic>Elastic constants</topic><topic>Electronics</topic><topic>Mathematical models</topic><topic>Optical properties</topic><topic>Solid state physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Avram, Nicolae M.</creatorcontrib><creatorcontrib>Brik, Mikhail G.</creatorcontrib><creatorcontrib>Sildos, Ilmo</creatorcontrib><collection>Istex</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>Physica status solidi. C</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Avram, Nicolae M.</au><au>Brik, Mikhail G.</au><au>Sildos, Ilmo</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electronic and optical properties of ZnCr2Se4 as explored by first principles and crystal field calculations</atitle><jtitle>Physica status solidi. C</jtitle><addtitle>Phys. Status Solidi C</addtitle><date>2011-09</date><risdate>2011</risdate><volume>8</volume><issue>9</issue><spage>2585</spage><epage>2588</epage><pages>2585-2588</pages><issn>1862-6351</issn><issn>1610-1642</issn><eissn>1610-1642</eissn><abstract>Optical, structural, electronic and elastic properties of ZnCr2Se4 have been theoretically modelled using two different approaches: semi‐empirical model of crystal field and ab initio DFT‐based calculations. The former allows for calculations of electronic levels of six‐fold coordinated Cr3+ ions in a crystal field and direct comparison with experimental absorption spectra. The latter allows for analysis of the band structure, density of states, elastic properties and pressure effects for the considered compound. All obtained results are compared with corresponding experimental values; good agreement between the results of calculations and experimental data was demonstrated (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)</abstract><cop>Berlin</cop><pub>WILEY-VCH Verlag</pub><doi>10.1002/pssc.201084063</doi><tpages>4</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1862-6351 |
| ispartof | Physica status solidi. C, 2011-09, Vol.8 (9), p.2585-2588 |
| issn | 1862-6351 1610-1642 1610-1642 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1031288210 |
| source | Access via Wiley Online Library |
| subjects | ab-initio calculations absorption spectra band structure Band structure of solids crystal field theory Crystal structure Crystals Elastic constants Electronics Mathematical models Optical properties Solid state physics |
| title | Electronic and optical properties of ZnCr2Se4 as explored by first principles and crystal field calculations |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-26T20%3A58%3A14IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_wiley&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Electronic%20and%20optical%20properties%20of%20ZnCr2Se4%20as%20explored%20by%20first%20principles%20and%20crystal%20field%20calculations&rft.jtitle=Physica%20status%20solidi.%20C&rft.au=Avram,%20Nicolae%20M.&rft.date=2011-09&rft.volume=8&rft.issue=9&rft.spage=2585&rft.epage=2588&rft.pages=2585-2588&rft.issn=1862-6351&rft.eissn=1610-1642&rft_id=info:doi/10.1002/pssc.201084063&rft_dat=%3Cproquest_wiley%3E1031288210%3C/proquest_wiley%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1031288210&rft_id=info:pmid/&rfr_iscdi=true |