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

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Bibliographic Details
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
Description
ISSN:1463-9084
DOI:10.1039/d3cp03477a