Phonon calculation on olivine-like LiMPO4 (M = Ni, Co, Fe) and Raman scattering of the iron-containing compound
The phonon properties of the lithium transition metal phosphates LiMPO4 (M = Ni, Co, Fe) with the olivine structure were studied using a computational simulation. The calculation employs a normal coordinate analysis based on the Wilson's FG matrix method. The method applied to LiNiPO4 allowed f...
Gespeichert in:
| Veröffentlicht in: | Journal of Raman spectroscopy 2005-03, Vol.36 (3), p.213-220 |
|---|---|
| Hauptverfasser: | , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 220 |
|---|---|
| container_issue | 3 |
| container_start_page | 213 |
| container_title | Journal of Raman spectroscopy |
| container_volume | 36 |
| creator | Paraguassu, W. Freire, P. T. C. Lemos, V. Lala, S. M. Montoro, L. A. Rosolen, J. M. |
| description | The phonon properties of the lithium transition metal phosphates LiMPO4 (M = Ni, Co, Fe) with the olivine structure were studied using a computational simulation. The calculation employs a normal coordinate analysis based on the Wilson's FG matrix method. The method applied to LiNiPO4 allowed for the fitting of a set of stretching force constants and angle bond strengths that resulted in Raman wavenumbers comparing with experiments within a 5% average deviation. This set was assumed fixed for the isostructural Co‐containing and Fe‐containing compounds, as a first approximation. The calculated LiCoPO4 Raman wavenumbers also compared well with experimental values (average deviation 9%). Using this procedure, the 36 Raman wavenumbers of LiFePO4 were predicted and assigned to vibrational motions and symmetry species of the crystal group. LiFePO4 unpolarized Raman data agree very well with the predicted values. Copyright © 2004 John Wiley & Sons, Ltd. |
| doi_str_mv | 10.1002/jrs.1278 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_787101057</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>787101057</sourcerecordid><originalsourceid>FETCH-LOGICAL-c3358-19b560716d1cd6882c92fc552cc9ce57f74b409061133d5d4f259b71a08bb78d3</originalsourceid><addsrcrecordid>eNp10F1LwzAUBuAgCs4p-BNy54R1Jk3TtBde6HBT2ZdT0buQpqnL1iUzadX9ezcmghfCgXN4eTgXLwCnGHUwQuHF3PkODlmyBxoYpSyIKKX7oIEIYwGKkvgQHHk_RwilaYwbwE5m1lgDpShlXYpKb-7tlPpDGxWUeqHgQA8n4wi2hvASjnQbdm0b9tQ5FCaHU7EUBnopqko5bd6gLWA1U1A7awJpTSW02cbSLle2NvkxOChE6dXJz26C597NU_c2GIz7d92rQSAJoUmA04zGiOE4xzKPkySUaVhISkMpU6koK1iURShFMcaE5DSPipCmGcMCJVnGkpw0wdnu78rZ91r5ii-1l6oshVG29pwlDCOMKNvI1k5KZ713quArp5fCrTlGfFsp31TKt5VuaLCjn7pU638dv58-_vXaV-rr1wu34DEjjPKXUZ-zXvg6uI4fOCHfGxuE2g</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>787101057</pqid></control><display><type>article</type><title>Phonon calculation on olivine-like LiMPO4 (M = Ni, Co, Fe) and Raman scattering of the iron-containing compound</title><source>Wiley Online Library</source><creator>Paraguassu, W. ; Freire, P. T. C. ; Lemos, V. ; Lala, S. M. ; Montoro, L. A. ; Rosolen, J. M.</creator><creatorcontrib>Paraguassu, W. ; Freire, P. T. C. ; Lemos, V. ; Lala, S. M. ; Montoro, L. A. ; Rosolen, J. M.</creatorcontrib><description>The phonon properties of the lithium transition metal phosphates LiMPO4 (M = Ni, Co, Fe) with the olivine structure were studied using a computational simulation. The calculation employs a normal coordinate analysis based on the Wilson's FG matrix method. The method applied to LiNiPO4 allowed for the fitting of a set of stretching force constants and angle bond strengths that resulted in Raman wavenumbers comparing with experiments within a 5% average deviation. This set was assumed fixed for the isostructural Co‐containing and Fe‐containing compounds, as a first approximation. The calculated LiCoPO4 Raman wavenumbers also compared well with experimental values (average deviation 9%). Using this procedure, the 36 Raman wavenumbers of LiFePO4 were predicted and assigned to vibrational motions and symmetry species of the crystal group. LiFePO4 unpolarized Raman data agree very well with the predicted values. Copyright © 2004 John Wiley & Sons, Ltd.</description><identifier>ISSN: 0377-0486</identifier><identifier>EISSN: 1097-4555</identifier><identifier>DOI: 10.1002/jrs.1278</identifier><language>eng</language><publisher>Chichester, UK: John Wiley & Sons, Ltd</publisher><subject>Constants ; Deviation ; Iron ; LiCoPO4 ; LiFePO4 ; LiNiPO4 ; Lithium ; lithium battery electrodes ; Mathematical analysis ; Nickel ; phonon calculation ; Phonons ; Wavenumber</subject><ispartof>Journal of Raman spectroscopy, 2005-03, Vol.36 (3), p.213-220</ispartof><rights>Copyright © 2004 John Wiley & Sons, Ltd.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3358-19b560716d1cd6882c92fc552cc9ce57f74b409061133d5d4f259b71a08bb78d3</citedby><cites>FETCH-LOGICAL-c3358-19b560716d1cd6882c92fc552cc9ce57f74b409061133d5d4f259b71a08bb78d3</cites></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.1278$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fjrs.1278$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27901,27902,45550,45551</link.rule.ids></links><search><creatorcontrib>Paraguassu, W.</creatorcontrib><creatorcontrib>Freire, P. T. C.</creatorcontrib><creatorcontrib>Lemos, V.</creatorcontrib><creatorcontrib>Lala, S. M.</creatorcontrib><creatorcontrib>Montoro, L. A.</creatorcontrib><creatorcontrib>Rosolen, J. M.</creatorcontrib><title>Phonon calculation on olivine-like LiMPO4 (M = Ni, Co, Fe) and Raman scattering of the iron-containing compound</title><title>Journal of Raman spectroscopy</title><addtitle>J. Raman Spectrosc</addtitle><description>The phonon properties of the lithium transition metal phosphates LiMPO4 (M = Ni, Co, Fe) with the olivine structure were studied using a computational simulation. The calculation employs a normal coordinate analysis based on the Wilson's FG matrix method. The method applied to LiNiPO4 allowed for the fitting of a set of stretching force constants and angle bond strengths that resulted in Raman wavenumbers comparing with experiments within a 5% average deviation. This set was assumed fixed for the isostructural Co‐containing and Fe‐containing compounds, as a first approximation. The calculated LiCoPO4 Raman wavenumbers also compared well with experimental values (average deviation 9%). Using this procedure, the 36 Raman wavenumbers of LiFePO4 were predicted and assigned to vibrational motions and symmetry species of the crystal group. LiFePO4 unpolarized Raman data agree very well with the predicted values. Copyright © 2004 John Wiley & Sons, Ltd.</description><subject>Constants</subject><subject>Deviation</subject><subject>Iron</subject><subject>LiCoPO4</subject><subject>LiFePO4</subject><subject>LiNiPO4</subject><subject>Lithium</subject><subject>lithium battery electrodes</subject><subject>Mathematical analysis</subject><subject>Nickel</subject><subject>phonon calculation</subject><subject>Phonons</subject><subject>Wavenumber</subject><issn>0377-0486</issn><issn>1097-4555</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><recordid>eNp10F1LwzAUBuAgCs4p-BNy54R1Jk3TtBde6HBT2ZdT0buQpqnL1iUzadX9ezcmghfCgXN4eTgXLwCnGHUwQuHF3PkODlmyBxoYpSyIKKX7oIEIYwGKkvgQHHk_RwilaYwbwE5m1lgDpShlXYpKb-7tlPpDGxWUeqHgQA8n4wi2hvASjnQbdm0b9tQ5FCaHU7EUBnopqko5bd6gLWA1U1A7awJpTSW02cbSLle2NvkxOChE6dXJz26C597NU_c2GIz7d92rQSAJoUmA04zGiOE4xzKPkySUaVhISkMpU6koK1iURShFMcaE5DSPipCmGcMCJVnGkpw0wdnu78rZ91r5ii-1l6oshVG29pwlDCOMKNvI1k5KZ713quArp5fCrTlGfFsp31TKt5VuaLCjn7pU638dv58-_vXaV-rr1wu34DEjjPKXUZ-zXvg6uI4fOCHfGxuE2g</recordid><startdate>200503</startdate><enddate>200503</enddate><creator>Paraguassu, W.</creator><creator>Freire, P. T. C.</creator><creator>Lemos, V.</creator><creator>Lala, S. M.</creator><creator>Montoro, L. A.</creator><creator>Rosolen, J. M.</creator><general>John Wiley & Sons, Ltd</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>200503</creationdate><title>Phonon calculation on olivine-like LiMPO4 (M = Ni, Co, Fe) and Raman scattering of the iron-containing compound</title><author>Paraguassu, W. ; Freire, P. T. C. ; Lemos, V. ; Lala, S. M. ; Montoro, L. A. ; Rosolen, J. M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3358-19b560716d1cd6882c92fc552cc9ce57f74b409061133d5d4f259b71a08bb78d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><topic>Constants</topic><topic>Deviation</topic><topic>Iron</topic><topic>LiCoPO4</topic><topic>LiFePO4</topic><topic>LiNiPO4</topic><topic>Lithium</topic><topic>lithium battery electrodes</topic><topic>Mathematical analysis</topic><topic>Nickel</topic><topic>phonon calculation</topic><topic>Phonons</topic><topic>Wavenumber</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Paraguassu, W.</creatorcontrib><creatorcontrib>Freire, P. T. C.</creatorcontrib><creatorcontrib>Lemos, V.</creatorcontrib><creatorcontrib>Lala, S. M.</creatorcontrib><creatorcontrib>Montoro, L. A.</creatorcontrib><creatorcontrib>Rosolen, J. M.</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of Raman spectroscopy</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Paraguassu, W.</au><au>Freire, P. T. C.</au><au>Lemos, V.</au><au>Lala, S. M.</au><au>Montoro, L. A.</au><au>Rosolen, J. M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Phonon calculation on olivine-like LiMPO4 (M = Ni, Co, Fe) and Raman scattering of the iron-containing compound</atitle><jtitle>Journal of Raman spectroscopy</jtitle><addtitle>J. Raman Spectrosc</addtitle><date>2005-03</date><risdate>2005</risdate><volume>36</volume><issue>3</issue><spage>213</spage><epage>220</epage><pages>213-220</pages><issn>0377-0486</issn><eissn>1097-4555</eissn><abstract>The phonon properties of the lithium transition metal phosphates LiMPO4 (M = Ni, Co, Fe) with the olivine structure were studied using a computational simulation. The calculation employs a normal coordinate analysis based on the Wilson's FG matrix method. The method applied to LiNiPO4 allowed for the fitting of a set of stretching force constants and angle bond strengths that resulted in Raman wavenumbers comparing with experiments within a 5% average deviation. This set was assumed fixed for the isostructural Co‐containing and Fe‐containing compounds, as a first approximation. The calculated LiCoPO4 Raman wavenumbers also compared well with experimental values (average deviation 9%). Using this procedure, the 36 Raman wavenumbers of LiFePO4 were predicted and assigned to vibrational motions and symmetry species of the crystal group. LiFePO4 unpolarized Raman data agree very well with the predicted values. Copyright © 2004 John Wiley & Sons, Ltd.</abstract><cop>Chichester, UK</cop><pub>John Wiley & Sons, Ltd</pub><doi>10.1002/jrs.1278</doi><tpages>8</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0377-0486 |
| ispartof | Journal of Raman spectroscopy, 2005-03, Vol.36 (3), p.213-220 |
| issn | 0377-0486 1097-4555 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_787101057 |
| source | Wiley Online Library |
| subjects | Constants Deviation Iron LiCoPO4 LiFePO4 LiNiPO4 Lithium lithium battery electrodes Mathematical analysis Nickel phonon calculation Phonons Wavenumber |
| title | Phonon calculation on olivine-like LiMPO4 (M = Ni, Co, Fe) and Raman scattering of the iron-containing compound |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-04T13%3A48%3A58IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Phonon%20calculation%20on%20olivine-like%20LiMPO4%20(M%20=%20Ni,%20Co,%20Fe)%20and%20Raman%20scattering%20of%20the%20iron-containing%20compound&rft.jtitle=Journal%20of%20Raman%20spectroscopy&rft.au=Paraguassu,%20W.&rft.date=2005-03&rft.volume=36&rft.issue=3&rft.spage=213&rft.epage=220&rft.pages=213-220&rft.issn=0377-0486&rft.eissn=1097-4555&rft_id=info:doi/10.1002/jrs.1278&rft_dat=%3Cproquest_cross%3E787101057%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=787101057&rft_id=info:pmid/&rfr_iscdi=true |