Fermi surface of the flat-band intermetallics APd3 (A=Pb,Sn)

Abstract

The intermetallic phases $A\mathrm{P}{\mathrm{d}}_{3}$ $(A=\mathrm{Pb},\phantom{\rule{0.28em}{0ex}}\mathrm{Sn})$ were recently predicted to host an unconventional combination of unique electronic structure features, namely, flat bands near the Fermi energy coexisting with topologically protected surface states at the \ensuremath{\Gamma} point. These features each could independently produce alternative electronic states, including electronically or magnetically ordered states coexisting with unconventional edge dominated transport and a significantly large thermopower coexisting with topological characteristics. To investigate these expectations, we report the synthesis, structural/chemical characterization, electrical and thermal transport properties, magnetic torque (up to 45 T), and Fermi surface mapping for single crystals produced using the Czochralski technique. X-ray diffraction and scanning transmission electron microscope measurements establish the absence of defects, while small measured values of the thermopower indicate that the Fermi level is located away from the flat-band region. The electronic properties are further clarified by the topography of the Fermi surfaces, measured through the de Haas--van Alphen effect. We find that the Fermi levels are placed at higher energy values than the original ones resulting from the density functional theory calculations, 54 meV higher for ${\mathrm{PbPd}}_{3}$ and 68 meV higher for ${\mathrm{SnPd}}_{3}$. The molten flux method was also used to synthesize ${\mathrm{PbPd}}_{3}$, yielding nearly identical Fermi surfaces between the specimens grown using different synthesis techniques, indicating the robustness of the Fermi level position. According to the density functional theory calculations, the flat band is mainly formed by the $4d$ bands of Pd. Therefore, we propose monovalent doping on the Pb/Sn site as a viable approach to accessing the flat band while maintaining the unique band structure features of these compounds.