Unveiling the Electronic, Transport, and Migration Properties of the Te-Defect Lattice in DyTe$_{1.8}$

TL;DR

This study uses first-principles calculations to explore the electronic, transport, and migration properties of Te-defect lattices in DyTe$_{1.8}$, revealing polarization effects, switchable dimer orientations, and asymmetric Fermi surfaces.

Contribution

It provides new insights into the structural and electronic behavior of Te vacancy networks in DyTe$_{1.8}$, including polarization switching and migration pathways, using first-principles methods.

Findings

Te-deficient lattice exhibits out-of-plane polarization.

Te dimer orientation can be reversibly switched by tensile strain.

Asymmetric Fermi surface confirmed by quantum oscillations.

Abstract

The rare-earth ditellurides are known to form two-dimensional square lattice where the strong Fermi surface nesting leads to structural modulation. In contrast to charge density waves, the supercell modulation is accompanied by the formation of the periodic Te vacancy network, where the Te deficiency affects the nesting vector (i.e. the supercell size) via tuning the chemical potential. In this work, first principles electronic structure calculations for the $\sqrt{5}\times\sqrt{5}$ supercell, that commonly appears in this family of tellurides, unveil interesting electronic, transport, and migration properties of the Te defect lattice in DyTe$_{1.8}$. The reconstruction of the Te-deficient square lattice, consisting of a single Te-dimer and a pair Te-trimers per unit cell, gives rise to an out-of-plane polarization, whose direction depends on the position of the dimer. This results in various close-in-energy parallel and antiparallel polarization configurations of successive Te layers depending on the dimer positions. We predict that the orientation of the Te dimers, and hence the corresponding structural motifs, can be reversibly switched between two in-plane perpendicular directions under tensile epitaxial strain via a piezoelectric substrate, resulting in a colossal conductivity switching. Furthermore, the Te-dimer orientations result in asymmetric Fermi surface which can be confirmed by quantum oscillations measurements. Finally, we present numerical results for the migration paths and energy landscape through various divacancy configurations in the presence or absence of epitaxial strain.