Journal Article

PUBDB-2023-00092

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds

Gutmann, M. J. (Corresponding author)Extern* ; Pascut, G. L. (Corresponding author)Extern* ; Katoh, K. ; Zimmermann, M. v.DESY* ; Refson, K. ; Adroja, D. T.Extern*

2022
MDPI Basel

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Please use a persistent id in citations: doi:10.3390/ma15217678  doi:10.3204/PUBDB-2023-00092

Abstract: Multifunctional physical properties are usually a consequence of a rich electronic-structural interplay. To advance our understanding in this direction, we reinvestigate the structural properties of the LaPdSb and CePdSb intermetallic compounds using single-crystal neutron and X-ray diffraction. We establish that both compounds can be described by the non-centrosymmetric space group P6$_3$mc, where the Pd/Sb planes are puckered and show ionic order rather than ionic disorder as was previously proposed. In particular, at 300 K, the (h, k, 10)-layer contains diffuse scattering features consistent with the Pd/Sb puckered layers. The experimental results are further rationalized within the framework of DFT and DFT+ embedded DMFT methods, which confirm that a puckered structure is energetically more favorable. We also find strong correspondence between puckering strength and band topology. Namely, strong puckering removes the bands and, consequently, the Fermi surface pockets at the M point. In addition, the Pd-d band character is reduced with puckering strength. Thus, these calculations provide further insights into the microscopic origin of the puckering, especially the correspondence between the band’s character, Fermi surfaces, and the strength of the puckering.

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)
2. Experimentebetreuung PETRA III (FS-PET-D)

Research Program(s):

1. 632 - Materials – Quantum, Complex and Functional Materials (POF4-632) (POF4-632)

Experiment(s):

1. DORIS Beamline BW5 (DORIS III)

Appears in the scientific report 2022

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