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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 SnTe by Materials Project

SnTe is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sn2+ is bonded to four equivalent Te2- atoms to form corner-sharing SnTe4 tetrahedra. All Sn–Te bond lengths are 3.13 Å. Te2- is bonded to four equivalent Sn2+ atoms to form corner-sharing TeSn4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on SnTe by Materials Project

SnTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sn2+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Te bond lengths are 3.21 Å. Te2- is bonded to six equivalent Sn2+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on SnTe3 by Materials Project

Te3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sn4+ is bonded in a body-centered cubic geometry to eight equivalent Te+1.33- atoms. All Sn–Te bond lengths are 3.34 Å. There are two inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a distorted body-centered cubic geometry to four equivalent Sn4+ and four equivalent Te+1.33- atoms. All Te–Te bond lengths are 3.34 Å. In the second Te+1.33- site, Te+1.33- is bonded in a body-centered cubic geometry to eight equivalent Te+1.33- atoms.

36 MATERIALS SCIENCE↗