Optical conductivity and resistivity in a four-band model for ZrTe${}_5$ from ab-initio calculations

Abstract

ZrTe${}_5$ is considered a potential candidate for either a Dirac semimetal or a topological insulator in close proximity to a topological phase transition. Recent optical conductivity results motivated a two-band model with a conical dispersion in 2D, in contrast to density functional theory calculations. Here, we reconcile the two by deriving a four-band model for ZrTe${}_5$ using $\text{k}\cdot \text{p}$ theory, and fitting its parameters to the ab-initio band structure. The optical conductivity with an adjusted electronic structure matches the key features of experimental data. The chemical potential varies strongly with temperature, to the point that it may cross the gap entirely between zero and room temperature. The temperature-dependent resistivity displays a broad peak, and confirms theoretically the conclusions of recent experiments attributing the origin of the resistivity peak to the large shift of the chemical potential with temperature.

References in corpus (36)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• WannierTools: An open-source software package for novel topological materials
• Wannier90 as a community code: new features and applications
• Observation of the chiral magnetic effect in ZrTe5
• Three-dimensional quantum Hall effect and metal-insulator transition in ZrTe5
• Transition-Metal Pentatelluride ZrTe${}_5$ and HfTe${}_5$: a Paradigm for Large-gap Quantum Spin Hall Insulators
• Anomalous Hall Effect in ZrTe5
• Electronic Evidence of Temperature-Induced Lifshitz Transition and Topological Nature in ZrTe5
• Optical spectroscopy study of three dimensional Dirac semimetal ZrTe${}_5$
• Magneto-infrared spectroscopy of Landau levels and Zeeman splitting of three-dimensional massless Dirac Fermions in ZrTe${}_5$
• Robust topological edge states at the perfect surface step edge of topological insulator ZrTe${}_5$
• Transport evidence for the three-dimensional Dirac semimetal phase in ZrTe5
• Experimental evidence of large-gap two-dimensional topological insulator on the surface of ZrTe5
• Evidence for a Strong Topological Insulator Phase in $\mathrm{ZrT}{\mathrm{e}}_5$
• Temperature-driven Topological Phase Transition and Intermediate Dirac Semimetal Phase in ZrTe${}_5$
• Giant Planar Hall Effect in the Dirac Semimetal ZrTe5
• Observation of Optical and Electrical In-plane Anisotropy in High-mobility Few-layer ZrTe5
• Transition between strong and weak topological insulator in ZrTe${}_5$ and HfTe${}_5$
• Spectroscopic evidence for bulk-band inversion and three-dimensional massive Dirac fermions in ZrTe5
• 3D nature of ZrTe${}_5$ band structure measured by high-momentum-resolution photoemission spectroscopy
• Observation of quasi-two-dimensional Dirac fermions in ZrTe5
• Bipolar Conduction is the Origin of the Electronic Transition in Pentatellurides: Metallic vs. Semiconducting Behavior
• Ultrafast Optical Control of the Electronic Properties of $ZrT{e}_5$
• Two-dimensional conical dispersion in ZrTe5 evidenced by optical spectroscopy
• Relativistic k.p Hamiltonians for centrosymmetric topological insulators from ab initio wave functions
• Landau level spectroscopy of massive Dirac fermions in single-crystalline ZrTe5 thin flakes
• Dirac Polarons and Resistivity Anomaly in ZrTe5 and HfTe5
• Unraveling the topology of ZrTe${}_5$ by changing temperature
• Thermodynamic signatures for the existence of Dirac electrons in ZrTe5
• Dirac electron behavior and NMR evidence for topological band inversion in ZrTe5
• Thickness-tuned transition of band topology in ZrTe5 nanosheets
• Zeeman-splitting-induced Topological Nodal Structure and Anomalous Hall Conductivity in ZrTe${}_5$
• Distinguishing the gapped and Weyl semimetal scenario in ZrTe${}_5$: insights from an effective two-band model
• Multi-carrier transport in ZrTe5 film
• Examining the validity of the two-dimensional conical model to describe the three-dimensional ZrTe5
• Turning ZrTe5 into semiconductor through atomic intercalation

Cited by in corpus (6)

• Topological Lifshitz transition and one-dimensional Weyl mode in HfTe5
• Quantum oscillations and three-dimensional quantum Hall effect in ZrTe${}_5$
• Gap-opening transition in Dirac semimetal ZrTe${}_5$
• Revealing temperature evolution of the Dirac band in ZrTe${}_5$ via magneto-infrared spectroscopy
• Signature of pressure-induced topological phase transition in ZrTe${}_5$
• Magneto-transport evidence for strong topological insulator phase in ZrTe5