TY  - JOUR
AU  - Gutmann, Matthias Josef
AU  - Pascut, Gheorghe Lucian
AU  - Katoh, Kenichi
AU  - Zimmermann, Martin von
AU  - Refson, Keith
AU  - Adroja, Devashibhai Thakarshibhai
TI  - New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds
JO  - Materials
VL  - 15
IS  - 21
SN  - 1996-1944
CY  - Basel
PB  - MDPI
M1  - PUBDB-2023-00092
SP  - 7678 
PY  - 2022
AB  - 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<sub>3</sub>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. 
LB  - PUB:(DE-HGF)16
C6  - 36363271
UR  - <Go to ISI:>//WOS:000882327400001
DO  - DOI:10.3390/ma15217678
UR  - https://bib-pubdb1.desy.de/record/491298
ER  -