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DFT+U and quantum Monte Carlo study of electronic and optical properties of AgNiO2 and AgNi1-xCoxO2 delafossite.

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Title: DFT+U and quantum Monte Carlo study of electronic and optical properties of AgNiO2 and AgNi1-xCoxO2 delafossite.
Authors: Shin H; Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA. hshin@anl.gov., Ganesh P; Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA., Kent PRC; Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA., Benali A; Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA. hshin@anl.gov., Bhattacharya A; Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, USA., Lee HN; Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA., Heinonen O; Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, USA., Krogel JT; Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA. krogeljt@ornl.gov.
Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Feb 22; Vol. 26 (8), pp. 6967-6976. Date of Electronic Publication: 2024 Feb 22.
Publication Type: Journal Article
Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
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An: 38334756
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PubType: Academic Journal
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  Data: DFT+U and quantum Monte Carlo study of electronic and optical properties of AgNiO<subscript>2</subscript> and AgNi<subscript>1-x</subscript>Co<subscript>x</subscript>O<subscript>2</subscript> delafossite.
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  Data: <searchLink fieldCode="AU" term="%22Shin+H%22">Shin H</searchLink>; Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA. hshin@anl.gov.<br /><searchLink fieldCode="AU" term="%22Ganesh+P%22">Ganesh P</searchLink>; Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.<br /><searchLink fieldCode="AU" term="%22Kent+PRC%22">Kent PRC</searchLink>; Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.<br /><searchLink fieldCode="AU" term="%22Benali+A%22">Benali A</searchLink>; Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA. hshin@anl.gov.<br /><searchLink fieldCode="AU" term="%22Bhattacharya+A%22">Bhattacharya A</searchLink>; Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, USA.<br /><searchLink fieldCode="AU" term="%22Lee+HN%22">Lee HN</searchLink>; Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.<br /><searchLink fieldCode="AU" term="%22Heinonen+O%22">Heinonen O</searchLink>; Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, USA.<br /><searchLink fieldCode="AU" term="%22Krogel+JT%22">Krogel JT</searchLink>; Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA. krogeljt@ornl.gov.
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  Data: <searchLink fieldCode="JN" term="%22100888160%22">Physical chemistry chemical physics : PCCP</searchLink> [Phys Chem Chem Phys] 2024 Feb 22; Vol. 26 (8), pp. 6967-6976. <i>Date of Electronic Publication: </i>2024 Feb 22.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Royal+Society+of+Chemistry%22">Royal Society of Chemistry </searchLink><i>Country of Publication: </i>England <i>NLM ID: </i>100888160 <i>Publication Model: </i>Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1463-9084 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2214639076%22">14639076 </searchLink><i>NLM ISO Abbreviation: </i>Phys Chem Chem Phys <i>Subsets: </i>MEDLINE; PubMed not MEDLINE
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=38334756
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        Value: 10.1039/d3cp03477a
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      – Code: eng
        Text: English
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        StartPage: 6967
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      – TitleFull: DFT+U and quantum Monte Carlo study of electronic and optical properties of AgNiO2 and AgNi1-xCoxO2 delafossite.
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            NameFull: Shin H
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            – D: 22
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              Text: 2024 Feb 22
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              Y: 2024
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