As-L-edge absorption spectra of Ca1-xRExFeAs2 superconducting materials: A DFT study

Electron energy loss near edge structure (ELNES) for recently discovered rare-earth (RE) doped Ca1-xRExFeAs2(RE=La, Pr, Sm) superconducting materialsare presented. Ca1-xRExFeAs2 contains As within Fe-As plane as well as in As2 chain in between planes. ELNES is sensitive to the As-oxidation state, na...

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Bibliographic Details
Main Authors: Ghosh, Soumyadeep, Ghosh, Haranath
Format: Conference Proceeding
Language:English
Subjects:
Absorption spectra
Chains
Density functional theory
Energy dissipation
First principles
Oxidation
Rare earth elements
Superconductivity
Valence
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Summary:Electron energy loss near edge structure (ELNES) for recently discovered rare-earth (RE) doped Ca1-xRExFeAs2(RE=La, Pr, Sm) superconducting materialsare presented. Ca1-xRExFeAs2 contains As within Fe-As plane as well as in As2 chain in between planes. ELNES is sensitive to the As-oxidation state, nature of As L-edge absorption spectra from chain and plane atoms are quite different. Origin of various special distinct features of the absorption spectra are explained thoroughly using atom projected partial density of states (PDOS) based on first principle density functional theory. Our further calculation also confirms that core hole effect may not be negligible for some of the studied systems.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0017552