Hole-states in Li doped NiO: doping dependence of Zhang-Rice spectral weight
We report on structural evolution and a dynamical transfer of spectral weight as observed in O K-edge X-ray absorption (XA) spectra upon hole doping in Li x Ni 1− x O (0 ≤ x ≤ 0.24). We find that the unit cell of doped NiO evolves in a specific way up to an intermediate doping level ( x = 0.12) and...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2024-11, Vol.26 (43), p.27735-2774 |
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| creator | Mandal, Suman Menon, Krishnakumar S. R |
| description | We report on structural evolution and a dynamical transfer of spectral weight as observed in O K-edge X-ray absorption (XA) spectra upon hole doping in Li
x
Ni
1−
x
O (0 ≤
x
≤ 0.24). We find that the unit cell of doped NiO evolves in a specific way up to an intermediate doping level (
x
= 0.12) and then follows a different trend. A double peak structure (one is localized and the other is more delocalized) of low energy spectral weight (LESW) at the O K-edge is identified and quantified. Normalized LESW is found to increase linearly with an effective doping concentration (∼
x
/(1 − 2
x
)) with a change in slope at
x
= 0.12, which is correlated to the observed structural evolution. Doping dependence of Ni L
3
-edge XA spectral shape closely follows the localized peak of LESW at the O K-edge. Our observations strongly support the Zhang-Rice (ZR) picture, confirming that doped holes in NiO are of primarily ZR character. Furthermore, we find that Fe co-doping destroys the ZR spectral weight and recovers the spectral shapes to that of NiO.
The structural and spectroscopic evolution of Li-doped NiO, along with the behavior of doped hole states, are investigated using XRD and XAS. |
| doi_str_mv | 10.1039/d4cp03373f |
| format | Article |
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x
Ni
1−
x
O (0 ≤
x
≤ 0.24). We find that the unit cell of doped NiO evolves in a specific way up to an intermediate doping level (
x
= 0.12) and then follows a different trend. A double peak structure (one is localized and the other is more delocalized) of low energy spectral weight (LESW) at the O K-edge is identified and quantified. Normalized LESW is found to increase linearly with an effective doping concentration (∼
x
/(1 − 2
x
)) with a change in slope at
x
= 0.12, which is correlated to the observed structural evolution. Doping dependence of Ni L
3
-edge XA spectral shape closely follows the localized peak of LESW at the O K-edge. Our observations strongly support the Zhang-Rice (ZR) picture, confirming that doped holes in NiO are of primarily ZR character. Furthermore, we find that Fe co-doping destroys the ZR spectral weight and recovers the spectral shapes to that of NiO.
The structural and spectroscopic evolution of Li-doped NiO, along with the behavior of doped hole states, are investigated using XRD and XAS.</description><identifier>ISSN: 1463-9076</identifier><identifier>ISSN: 1463-9084</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d4cp03373f</identifier><identifier>PMID: 39470014</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Doping ; Nickel oxides ; Unit cell ; X ray absorption</subject><ispartof>Physical chemistry chemical physics : PCCP, 2024-11, Vol.26 (43), p.27735-2774</ispartof><rights>Copyright Royal Society of Chemistry 2024</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c226t-ddbc4e7eedf82c6475ba75c4b65a144970a849ba5ab23e373628fd31919b05463</cites><orcidid>0000-0002-2736-7123 ; 0000-0002-2376-2193</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/39470014$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Mandal, Suman</creatorcontrib><creatorcontrib>Menon, Krishnakumar S. R</creatorcontrib><title>Hole-states in Li doped NiO: doping dependence of Zhang-Rice spectral weight</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>We report on structural evolution and a dynamical transfer of spectral weight as observed in O K-edge X-ray absorption (XA) spectra upon hole doping in Li
x
Ni
1−
x
O (0 ≤
x
≤ 0.24). We find that the unit cell of doped NiO evolves in a specific way up to an intermediate doping level (
x
= 0.12) and then follows a different trend. A double peak structure (one is localized and the other is more delocalized) of low energy spectral weight (LESW) at the O K-edge is identified and quantified. Normalized LESW is found to increase linearly with an effective doping concentration (∼
x
/(1 − 2
x
)) with a change in slope at
x
= 0.12, which is correlated to the observed structural evolution. Doping dependence of Ni L
3
-edge XA spectral shape closely follows the localized peak of LESW at the O K-edge. Our observations strongly support the Zhang-Rice (ZR) picture, confirming that doped holes in NiO are of primarily ZR character. Furthermore, we find that Fe co-doping destroys the ZR spectral weight and recovers the spectral shapes to that of NiO.
The structural and spectroscopic evolution of Li-doped NiO, along with the behavior of doped hole states, are investigated using XRD and XAS.</description><subject>Doping</subject><subject>Nickel oxides</subject><subject>Unit cell</subject><subject>X ray absorption</subject><issn>1463-9076</issn><issn>1463-9084</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNpd0c9LwzAUB_AgitPpxbtS8CJCNT-bxptM54TiRPTipaTJ69bRtbVpEf97MzcneMp75MMj7xuETgi-Ipipa8tNgxmTLN9BB4RHLFQ45rvbWkYDdOjcAmNMBGH7aMAUl77hByiZ1CWErtMduKCogqQIbN2ADZ6K6c2qLKpZYKGBykJlIKjz4H2uq1n4UvjONWC6VpfBJxSzeXeE9nJdOjjenEP0Nr5_HU3CZPrwOLpNQkNp1IXWZoaDBLB5TE3Epci0FIZnkdCEcyWxjrnKtNAZZeD3imicW0YUURkWfqchuljPbdr6owfXpcvCGShLXUHdu5QRSoTCkaKenv-ji7pvK_-6lRJUChIRry7XyrS1cy3kadMWS91-pQSnq4zTOz56_sl47PHZZmSfLcFu6W-oHpyuQevM9vbvk9g3m_9-SA</recordid><startdate>20241107</startdate><enddate>20241107</enddate><creator>Mandal, Suman</creator><creator>Menon, Krishnakumar S. R</creator><general>Royal Society of Chemistry</general><scope>NPM</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><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-2736-7123</orcidid><orcidid>https://orcid.org/0000-0002-2376-2193</orcidid></search><sort><creationdate>20241107</creationdate><title>Hole-states in Li doped NiO: doping dependence of Zhang-Rice spectral weight</title><author>Mandal, Suman ; Menon, Krishnakumar S. R</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c226t-ddbc4e7eedf82c6475ba75c4b65a144970a849ba5ab23e373628fd31919b05463</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Doping</topic><topic>Nickel oxides</topic><topic>Unit cell</topic><topic>X ray absorption</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mandal, Suman</creatorcontrib><creatorcontrib>Menon, Krishnakumar S. R</creatorcontrib><collection>PubMed</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><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mandal, Suman</au><au>Menon, Krishnakumar S. R</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Hole-states in Li doped NiO: doping dependence of Zhang-Rice spectral weight</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2024-11-07</date><risdate>2024</risdate><volume>26</volume><issue>43</issue><spage>27735</spage><epage>2774</epage><pages>27735-2774</pages><issn>1463-9076</issn><issn>1463-9084</issn><eissn>1463-9084</eissn><abstract>We report on structural evolution and a dynamical transfer of spectral weight as observed in O K-edge X-ray absorption (XA) spectra upon hole doping in Li
x
Ni
1−
x
O (0 ≤
x
≤ 0.24). We find that the unit cell of doped NiO evolves in a specific way up to an intermediate doping level (
x
= 0.12) and then follows a different trend. A double peak structure (one is localized and the other is more delocalized) of low energy spectral weight (LESW) at the O K-edge is identified and quantified. Normalized LESW is found to increase linearly with an effective doping concentration (∼
x
/(1 − 2
x
)) with a change in slope at
x
= 0.12, which is correlated to the observed structural evolution. Doping dependence of Ni L
3
-edge XA spectral shape closely follows the localized peak of LESW at the O K-edge. Our observations strongly support the Zhang-Rice (ZR) picture, confirming that doped holes in NiO are of primarily ZR character. Furthermore, we find that Fe co-doping destroys the ZR spectral weight and recovers the spectral shapes to that of NiO.
The structural and spectroscopic evolution of Li-doped NiO, along with the behavior of doped hole states, are investigated using XRD and XAS.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>39470014</pmid><doi>10.1039/d4cp03373f</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0002-2736-7123</orcidid><orcidid>https://orcid.org/0000-0002-2376-2193</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2024-11, Vol.26 (43), p.27735-2774 |
| issn | 1463-9076 1463-9084 1463-9084 |
| language | eng |
| recordid | cdi_pubmed_primary_39470014 |
| source | Royal Society Of Chemistry Journals; Alma/SFX Local Collection |
| subjects | Doping Nickel oxides Unit cell X ray absorption |
| title | Hole-states in Li doped NiO: doping dependence of Zhang-Rice spectral weight |
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