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Electron-phonon coupling and superconductivity in the doped topological crystalline insulator ( Pb 0.5 Sn 0.5 ) 1 – x In x Te

Here, we present a neutron-scattering study of phonons in single crystals of ( Pb 0.5 Sn 0.5 ) 1 – x In x Te with x = 0 (metallic, but nonsuperconducting) and x = 0.2 (nonmetallic normal state, but superconducting). We map the phonon dispersions (more completely for x = 0 ) and find general consistency with theoretical calculations, except for the transverse and longitudinal optical (LO) modes at the Brillouin-zone center. At low temperature, both modes are strongly damped but sit at a finite energy ( ≈ 4 meV in both samples), shifting to higher energy at room temperature. These modes are soft due to a proximate structural instability driven by the sensitivity of Pb-Te and Sn-Te p -orbital hybridization to off-center displacements of the metal atoms. The impact of the soft optical modes on the low-energy acoustic modes is inferred from the low thermal conductivity, especially at low temperature. Given that the strongest electron-phonon coupling is predicted for the LO mode, which should be similar for both studied compositions, it is intriguing that only the In-doped crystal is superconducting. In addition, we observe elastic diffuse (Huang) scattering that is qualitatively explained by the difference in Pb-Te and Sn-Te bond lengths within the lattice of randomly distributed Pb and Sn sites. We also confirm the presence of anomalous diffuse low-energy atomic vibrations that we speculatively attribute to local fluctuations of individual Pb atoms between off-center sites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Materials Data on TePb by Materials Project

PbTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Te bond lengths are 3.28 Å. Te2- is bonded to six equivalent Pb2+ atoms to form a mixture of corner and edge-sharing TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on TePb by Materials Project

PbTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pb2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Pb–Te bond lengths are 3.47 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on TePb by Materials Project

PbTe is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent Te2- atoms to form a mixture of distorted face, edge, and corner-sharing PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Pb–Te bond distances ranging from 3.08–3.83 Å. Te2- is bonded in a 5-coordinate geometry to six equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on TePb3 by Materials Project

(Pb)2PbTe crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Pb sheets oriented in the (0, 0, 1) direction and two PbTe sheets oriented in the (0, 0, 1) direction. In each Pb sheet, Pb is bonded in a distorted square co-planar geometry to four equivalent Pb atoms. All Pb–Pb bond lengths are 3.43 Å. In each PbTe sheet, Pb is bonded in a square co-planar geometry to four equivalent Te atoms. All Pb–Te bond lengths are 3.43 Å. Te is bonded in a square co-planar geometry to four equivalent Pb atoms.

36 MATERIALS SCIENCE↗