1. Understanding the effect of Ni and Co doping in magnetic properties of La0.7Ca0.3MnO3: Magnetic Compton spectroscopy and DFT strategies.
- Author
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Mund, H.S., Mali, Kishan H., Kumar, Kishor, Tiwari, Shailja, Bhagat, B.R., Sakurai, Y., Sakurai, H., Dashora, Alpa, and Ahuja, B.L.
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COMPTON imaging , *MAGNETIC properties , *SYNCHROTRON radiation , *MAGNETIC moments , *DENSITY functional theory , *MAGNETIC entropy - Abstract
• Measured spin momentum densities for Ni/Co doped LCMO using synchrotron radiations. • Elaborated peculiarities of magnetism using experimental MCPs and DFT computations. • Revealed mixed valence states of Mn and its ferromagnetic interaction with Ni and Co. • Explored Z-in and Z-out JT distortion in LCMO and after Ni and Co doping. • Disseminated guidelines for interpretation of MCP data using ab-initio computations. Magnetic Compton profiles (MCPs) of La 0.7 Ca 0.3 Mn 0.95 (Ni/Co) 0.05 O 3 between 8 and 250 K have been measured using high energy inelastic scattering at SPring-8, Japan. For a quantitative analysis on amendment of magnetic properties, temperature-dependent experimental MCPs are decomposed into constituent profiles related to Mn, Ni/Co and itinerant (diffuse) electrons. Decomposed profiles unambiguously show that Mn-3d electrons are ferromagnetically coupled with Ni/Co ions while itinerant electrons are linked anti-ferromagnetically with Mn-3d and Ni/Co-3d electrons. An annotation of MCP and VSM data depicts that the orbital magnetic moments are anti-ferromagnetically coupled to total spin moments. Variation in magnetic response in undoped and Ni/Co doped perovskites is devoted to formation of mixed valence states of Mn atom. The spin contribution at different sites are found to be in tune with present density functional theory (DFT) based calculations which are thoroughly analyzed on the basis of changes in the e g and t 2g states of Mn, Ni/Co caused by Jahn-Teller distortion. Present MCP data and DFT calculations set guidelines to probe the reliable origin to examine magnetic response and half-metallic properties of such manganites. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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