Infrared and Raman spectroscopy of α‐ZrW2O8: A comprehensive density functional perturbation theory and experimental study
Cubic zirconium tungstate (α‐ZrW2O8), a well‐known negative thermal expansion material, has been investigated within the framework of density functional perturbation theory (DFPT), combined with experimental characterization to assess and validate computational results. Using combined Fourier transf...
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| Veröffentlicht in: | Journal of Raman spectroscopy 2018-08, Vol.49 (8), p.1373-1384 |
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| container_title | Journal of Raman spectroscopy |
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| creator | Weck, Philippe F. Gordon, Margaret E. Greathouse, Jeffery A. Bryan, Charles R. Meserole, Stephen P. Rodriguez, Mark A. Payne, Clay Kim, Eunja |
| description | Cubic zirconium tungstate (α‐ZrW2O8), a well‐known negative thermal expansion material, has been investigated within the framework of density functional perturbation theory (DFPT), combined with experimental characterization to assess and validate computational results. Using combined Fourier transform infrared measurements and DFPT calculations, new and extensive assignments were made for the far‐infrared ( |
| doi_str_mv | 10.1002/jrs.5396 |
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Cubic zirconium tungstate (α‐ZrW2O8), a well‐known negative thermal expansion material, has been investigated within the framework of PBEsol and PBE density functional perturbation theory, combined with experimental characterization.</description><identifier>ISSN: 0377-0486</identifier><identifier>EISSN: 1097-4555</identifier><identifier>DOI: 10.1002/jrs.5396</identifier><language>eng</language><publisher>Bognor Regis: Wiley Subscription Services, Inc</publisher><subject>Computer applications ; Computer simulation ; Density ; density functional calculations ; Fourier transforms ; Inelastic scattering ; infrared ; Infrared radiation ; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY ; MATERIALS SCIENCE ; Mathematical analysis ; negative thermal expansion ; Neutron scattering ; Neutrons ; Perturbation theory ; phonon ; Raman spectroscopy ; Spectrum analysis ; Thermal expansion ; Zirconium</subject><ispartof>Journal of Raman spectroscopy, 2018-08, Vol.49 (8), p.1373-1384</ispartof><rights>Copyright © 2018 John Wiley & Sons, Ltd.</rights><rights>2018 John Wiley & Sons, Ltd.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><orcidid>0000-0002-7610-2893 ; 0000000276102893</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fjrs.5396$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fjrs.5396$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>230,314,780,784,885,1417,27924,27925,45574,45575</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/1501633$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Weck, Philippe F.</creatorcontrib><creatorcontrib>Gordon, Margaret E.</creatorcontrib><creatorcontrib>Greathouse, Jeffery A.</creatorcontrib><creatorcontrib>Bryan, Charles R.</creatorcontrib><creatorcontrib>Meserole, Stephen P.</creatorcontrib><creatorcontrib>Rodriguez, Mark A.</creatorcontrib><creatorcontrib>Payne, Clay</creatorcontrib><creatorcontrib>Kim, Eunja</creatorcontrib><creatorcontrib>Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)</creatorcontrib><title>Infrared and Raman spectroscopy of α‐ZrW2O8: A comprehensive density functional perturbation theory and experimental study</title><title>Journal of Raman spectroscopy</title><description>Cubic zirconium tungstate (α‐ZrW2O8), a well‐known negative thermal expansion material, has been investigated within the framework of density functional perturbation theory (DFPT), combined with experimental characterization to assess and validate computational results. Using combined Fourier transform infrared measurements and DFPT calculations, new and extensive assignments were made for the far‐infrared (<400 cm−1) spectrum of α‐ZrW2O8. A systematic comparison of DFPT‐simulated infrared, Raman, and phonon density‐of‐state spectra with Fourier transform far‐/mid‐infrared and Raman data collected in this study, as well as with available inelastic neutron scattering measurements, shows the superior accuracy of the PBEsol exchange‐correlation functional over standard PBE calculations for studying the spectroscopic properties of this material.
Cubic zirconium tungstate (α‐ZrW2O8), a well‐known negative thermal expansion material, has been investigated within the framework of PBEsol and PBE density functional perturbation theory, combined with experimental characterization.</description><subject>Computer applications</subject><subject>Computer simulation</subject><subject>Density</subject><subject>density functional calculations</subject><subject>Fourier transforms</subject><subject>Inelastic scattering</subject><subject>infrared</subject><subject>Infrared radiation</subject><subject>INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY</subject><subject>MATERIALS SCIENCE</subject><subject>Mathematical analysis</subject><subject>negative thermal expansion</subject><subject>Neutron scattering</subject><subject>Neutrons</subject><subject>Perturbation theory</subject><subject>phonon</subject><subject>Raman spectroscopy</subject><subject>Spectrum analysis</subject><subject>Thermal expansion</subject><subject>Zirconium</subject><issn>0377-0486</issn><issn>1097-4555</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNotkFtKxDAYhYMoOF7AJQR97phLk6a-iXhFGBgVwZeQSVOmw0xSk1Ttg-AS3IobcRGuxNTx6fDzfxw4HwAHGI0xQuR44cOY0ZJvgBFGZZHljLFNMEK0KDKUC74NdkJYIITKkuMReL-2tVfeVFDZCk7VSlkYWqOjd0G7toeuht9fPx-fT_6RTMQJPIXarVpv5saG5sXAasjYw7qzOjbOqiVsjY-dn6nhhHFunO__2s1b-jQrY2OCQuyqfg9s1WoZzP5_7oKHi_P7s6vsdnJ5fXZ6mzkiCM8Kg2tV5hXXs4rXTOU0n2EjSIUwYkIxKpCaEWVYUSpaClXlPBc501yUDBdc0F1wuO51ITYy6CYaPdfO2jRUYoYwpzRBR2uo9e65MyHKhet8GhQkQUIQkqTxRGVr6rVZml62aZDyvcRIDvpl0i8H_fJmejck_QUrzHxl</recordid><startdate>201808</startdate><enddate>201808</enddate><creator>Weck, Philippe F.</creator><creator>Gordon, Margaret E.</creator><creator>Greathouse, Jeffery A.</creator><creator>Bryan, Charles R.</creator><creator>Meserole, Stephen P.</creator><creator>Rodriguez, Mark A.</creator><creator>Payne, Clay</creator><creator>Kim, Eunja</creator><general>Wiley Subscription Services, Inc</general><general>Wiley</general><scope>7QF</scope><scope>7QO</scope><scope>7QQ</scope><scope>7SC</scope><scope>7SE</scope><scope>7SP</scope><scope>7SR</scope><scope>7TA</scope><scope>7TB</scope><scope>7U5</scope><scope>7U9</scope><scope>8BQ</scope><scope>8FD</scope><scope>F28</scope><scope>FR3</scope><scope>H8D</scope><scope>H8G</scope><scope>H94</scope><scope>JG9</scope><scope>JQ2</scope><scope>KR7</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>P64</scope><scope>RC3</scope><scope>OTOTI</scope><orcidid>https://orcid.org/0000-0002-7610-2893</orcidid><orcidid>https://orcid.org/0000000276102893</orcidid></search><sort><creationdate>201808</creationdate><title>Infrared and Raman spectroscopy of α‐ZrW2O8: A comprehensive density functional perturbation theory and experimental study</title><author>Weck, Philippe F. ; Gordon, Margaret E. ; Greathouse, Jeffery A. ; Bryan, Charles R. ; Meserole, Stephen P. ; Rodriguez, Mark A. ; Payne, Clay ; Kim, Eunja</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-o2826-7e1fa94d6cbd6f5a434b1e82d01058a5380ab2ae579a398ad464845c689517683</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Computer applications</topic><topic>Computer simulation</topic><topic>Density</topic><topic>density functional calculations</topic><topic>Fourier transforms</topic><topic>Inelastic scattering</topic><topic>infrared</topic><topic>Infrared radiation</topic><topic>INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY</topic><topic>MATERIALS SCIENCE</topic><topic>Mathematical analysis</topic><topic>negative thermal expansion</topic><topic>Neutron scattering</topic><topic>Neutrons</topic><topic>Perturbation theory</topic><topic>phonon</topic><topic>Raman spectroscopy</topic><topic>Spectrum analysis</topic><topic>Thermal expansion</topic><topic>Zirconium</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Weck, Philippe F.</creatorcontrib><creatorcontrib>Gordon, Margaret E.</creatorcontrib><creatorcontrib>Greathouse, Jeffery A.</creatorcontrib><creatorcontrib>Bryan, Charles R.</creatorcontrib><creatorcontrib>Meserole, Stephen P.</creatorcontrib><creatorcontrib>Rodriguez, Mark A.</creatorcontrib><creatorcontrib>Payne, Clay</creatorcontrib><creatorcontrib>Kim, Eunja</creatorcontrib><creatorcontrib>Sandia National Lab. 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(SNL-NM), Albuquerque, NM (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Infrared and Raman spectroscopy of α‐ZrW2O8: A comprehensive density functional perturbation theory and experimental study</atitle><jtitle>Journal of Raman spectroscopy</jtitle><date>2018-08</date><risdate>2018</risdate><volume>49</volume><issue>8</issue><spage>1373</spage><epage>1384</epage><pages>1373-1384</pages><issn>0377-0486</issn><eissn>1097-4555</eissn><abstract>Cubic zirconium tungstate (α‐ZrW2O8), a well‐known negative thermal expansion material, has been investigated within the framework of density functional perturbation theory (DFPT), combined with experimental characterization to assess and validate computational results. Using combined Fourier transform infrared measurements and DFPT calculations, new and extensive assignments were made for the far‐infrared (<400 cm−1) spectrum of α‐ZrW2O8. A systematic comparison of DFPT‐simulated infrared, Raman, and phonon density‐of‐state spectra with Fourier transform far‐/mid‐infrared and Raman data collected in this study, as well as with available inelastic neutron scattering measurements, shows the superior accuracy of the PBEsol exchange‐correlation functional over standard PBE calculations for studying the spectroscopic properties of this material.
Cubic zirconium tungstate (α‐ZrW2O8), a well‐known negative thermal expansion material, has been investigated within the framework of PBEsol and PBE density functional perturbation theory, combined with experimental characterization.</abstract><cop>Bognor Regis</cop><pub>Wiley Subscription Services, Inc</pub><doi>10.1002/jrs.5396</doi><tpages>12</tpages><orcidid>https://orcid.org/0000-0002-7610-2893</orcidid><orcidid>https://orcid.org/0000000276102893</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | Computer applications Computer simulation Density density functional calculations Fourier transforms Inelastic scattering infrared Infrared radiation INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY MATERIALS SCIENCE Mathematical analysis negative thermal expansion Neutron scattering Neutrons Perturbation theory phonon Raman spectroscopy Spectrum analysis Thermal expansion Zirconium |
| title | Infrared and Raman spectroscopy of α‐ZrW2O8: A comprehensive density functional perturbation theory and experimental study |
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