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

Abstract

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 Tc < TCDW is observed, while TCDW is strongly reduced. Relativistic ab-initio calculations reveal 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 stabilised CDW-like lattice distortion. Experiments by low temperature x-ray diffraction, angle-resolved-photoemission spectroscopy (ARPES) 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 on Ni intercalation. Both experimental observations suggest that superconductivity coexists with the CDW in NixZrTe3.

Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI

“…PBEsol has been shown to accurately reproduce the structure parameters of many materials containing weak dispersive interactions (such as those seen across the [BiSI] ∞ chains) without requiring an additional dispersion correction. 41 − 44 Ionic contributions to the static dielectric constants were calculated using the PBEsol functional using density functional perturbation theory (DFPT) 45 with a 8 × 14 × 6 Γ-centered k -point mesh necessary to reach convergence. The calculated dielectric constants and Born effective charges are provided in Table S1 of the Supporting Information.…”

Unique features of the generation–recombination noise in quasi-one-dimensional van der Waals nanoribbons

“…perpendicular to the ZrTe3 columns, due to the pronounced Te-Te … Te-Te interactions. Numerous reports describe the effects of pressure 36,37 , magnetic field 38 , metal intercalation (e.g., Ni0.01ZrTe3) 39 , and chemical substitution (e.g., ZrTe3-xSex) 40 on the CDW and SC properties of ZrTe3. Notably, these studies were all based on bulk samples, thus the impact of nanostructuring on the properties of ZrTe3 is not yet understood.…”

The development and exploitation of synchrotron single-crystal diffraction for chemistry and materials

“…Until recently, these have been much less widely available, but their use is increasing, with applications such as spin-crossover systems and other structural, electronic and magnetic transitions occurring only at very low temperatures. A recent example is an investigation of diffuse superstructure reflections in a nickel-doped ZrTe 3 alloy at 20 K [14]. Such weak diffuse scattering, important in the characterization of order-disorder phenomena, requires the high intensity of synchrotron radiation and access by use of modern sensitive area detectors to the whole scattering pattern rather than just Bragg reflections [15].…”