Electronic structure of ZrTe3

Abstract

The Fermi surface topology of the layered superconducting charge density wave compound ZrTe 3 is investigated by angle resolved photoelectron spectroscopy and density functional theory. The Fermi surface is dominated by bands originating from two perpendicular systems of quasi onedimensional chains. Nesting and opening of a pseudogap at temperatures as high as 250 K are signatures of a Peierls transition in one of these chains. The nesting properties are also studied for high pressure simulated crystal structure.

Disorder Quenching of the Charge Density Wave in ZrTe3

“…From the data presented above a quenching of the CDW due to a rearrangement of bands in ZrTe 2.96 Se 0.04 is highly unlikely as the q1D band shows only minor changes. A slight increase of carrier numbers in this band is manifest from the lowering of binding energies near B which was also observed theoretically at elevated pressures [26,34]. Considering the strong increase in scattering rates throughout we can conclude that the CDW in ZrTe 2.96 Se 0.04 is quenched by effects of static disorder.…”

Splitting in the Fermi surface ofZrTe3: A surface charge density wave system

“…Te (3) Te (1) a c and less surface sensitive optical conductivity data. 6 We find, however, that our data are not compatible with the expected features of the bulk electronic structure and conclude that the signal, as well as the results of other studies, 5,7,8 represent a special surface system that is modified from the bulk structure, with the interesting consequence that this modified system shows potential differences to the related bulk of ZrTe 3 .…”

“…1(c)) as seen in calculations 12,13 and experiments. 5,7,14 A central 3D Fermi surface is derived from holes that propagate mostly along the prismatic (ZrTe 3 ) ∞ chains along the bdirection. The elongated cross section in the a * -b * plane allows for a certain nesting along b * .…”

Evolution of the charge density wave superstructure inZrTe3under pressure

“…First the atomic structure (lattice parameters and internal atomic positions) was relaxed under the constraint of the applied hydrostatic pressure in the program ABINIT [21] using density functional theory in local density approximation (LDA-DFT). These calculations have previously been reported [22]. With these atomic positions the all-electron band structure and Fermi surface was calculated by the full-potential method using generalized gradient approximation implemented in the Wien2k code, also including spin-orbit interaction energies [23].…”

“…The ambient pressure calculations are readily related to experiments of photoelectron spectroscopy [13,22,24] in Figs. 5(a) and 5(b) are artifacts due to slightly imbalanced charges in the calculation.…”