Local corrugation and persistent charge density wave in ZrTe3 with Ni intercalation

The mechanism of emergent bulk superconductivity in transition-metal intercalated ZrTe3 is investigated by studying the effect of Ni doping on the band structure and charge density wave (CDW). The study reports theoretical and experimental results in the range of Ni0.01ZrTe3 to Ni0.05ZrTe3. In the highest doped samples, bulk superconductivity with T-c < T-CDW is observed, with a reduced T-CDW compared with pure ZrTe3. Relativistic ab initio calculations reveal that Ni incorporation occurs preferentially through intercalation in the van der Waals gap. Analysis of the structural and electronic effects of intercalation indicate buckling of the Te sheets adjacent to the Ni site akin to a locally stabilized CDW-like lattice distortion. In contrast to the changes of T-CDW observed in resistivity, experiments with low-temperature x-ray diffraction, angle-resolved-photoemission spectroscopy, as well as temperature-dependent resistivity reveal the nearly unchanged persistence of the CDW into the regime of bulk superconductivity. The CDW gap is found to be unchanged in its extent in momentum space, with the gap size also unchanged or possibly slightly reduced upon Ni intercalation. Both experimental observations suggest that superconductivity coexists with the CDW in NixZrTe3.