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@ARTICLE{Gutmann:491298,
      author       = {Gutmann, Matthias Josef and Pascut, Gheorghe Lucian and
                      Katoh, Kenichi and Zimmermann, Martin von and Refson, Keith
                      and Adroja, Devashibhai Thakarshibhai},
      title        = {{N}ew {I}nsights on the {E}lectronic-{S}tructural
                      {I}nterplay in {L}a{P}d{S}b and {C}e{P}d{S}b {I}ntermetallic
                      {C}ompounds},
      journal      = {Materials},
      volume       = {15},
      number       = {21},
      issn         = {1996-1944},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {PUBDB-2023-00092},
      pages        = {7678},
      year         = {2022},
      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.},
      cin          = {DOOR ; HAS-User / FS-PET-D},
      ddc          = {600},
      cid          = {I:(DE-H253)HAS-User-20120731 /
                      I:(DE-H253)FS-PET-D-20190712},
      pnm          = {632 - Materials – Quantum, Complex and Functional
                      Materials (POF4-632)},
      pid          = {G:(DE-HGF)POF4-632},
      experiment   = {EXP:(DE-H253)D-BW5-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {36363271},
      UT           = {WOS:000882327400001},
      doi          = {10.3390/ma15217678},
      url          = {https://bib-pubdb1.desy.de/record/491298},
}