Phonon-limited carrier transport in the Weyl semimetal TaAs
Source abstract
Abstract
Topological Weyl semimetals represent a novel class of quantum materials that exhibit remarkable properties arising from their unique electronic structure. In this work, we employ state-of-the-art ab initio methods to investigate the role of the electron-phonon interactions on the charge transport properties of TaAs. Our calculations of the temperature-dependent electrical conductivity with the iterative Boltzmann transport equation show excellent agreement with experimental measurements above 100 K. Extending the analysis to doped systems, we demonstrate that even small shifts in the Fermi level can lead to substantial changes in conductivity, driven by the complex topology of the Fermi surface. In particular, modifications in Fermi surface nesting emerge as a key factor influencing scattering processes and carrier lifetimes. These findings offer critical insights into the microscopic mechanisms that govern transport in TaAs and highlight the sensitivity of Weyl semimetals to doping and carrier dynamics.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Topological Materials and Phenomena · Electronic and Structural Properties of Oxides · 2D Materials and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Binghamton University
European Theoretical Spectroscopy Facility
WEL Research Institute
Funding
Fonds De La Recherche Scientifique - FNRS · U.S. Department of Energy · Office of Science · Basic Energy Sciences · Waalse Gewest · University of Texas at Austin
References (67)
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54. See Supplemental Material at http://link.aps.org/supplemental/10.1103/x8zl-w5x3 for additional information. Figure S1 is a zoomed-in view of the TaAs band structure and presents convergence of the Fermi level with respect to k-point grids. Figure S2 shows the convergence of electrical conductivity with respect to k/q-point grids. Figure S3 compares the nesting function computed with and without the double-delta approximation. Figure S4 presents the conductivity and resistivity of several experimental results with our theoretical results. Figure S5 compares the conductivity obtained for undoped and one level of electron and hole doping using the iterative BTE, SERTA, and CRTA at different temperatures and a zoomed-in view of iterative BTE and CRTA at 300 K as a function of the Fermi level. Figure S6 shows the average squared velocity as a function of energy. Figure S7 presents the difference in phonon linewidths between doped and undoped cases. Table S1 compares the conductivity values obtained with two different broadening parameters, and Table S2 presents a conductivity analysis based on a simplified model.
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