Comparative study of phonon-limited carrier transport in the nodal-line semimetal ZrSiX (X = S, Se, Te) family
ORAL
Abstract
ZrSiX (X = S, Se, Te) topological square-net nodal-line semimetals offer a clean platform to probe charge transport. We present a cross-family, first-principles study of phonon-limited transport using Wannier-interpolated electron-phonon coupling within the Boltzmann transport formalism. We analyze temperature-dependent conductivity trends across the series and relate them to the underlying electronic and vibrational structures. Our zero-field results are compared with available experimental measurements, showing consistent magnitudes and trends. This provides a reproducible baseline for phonon-limited transport in the ZrSiX family.
*This work was primarily supported by the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-SC0020129. The authors acknowledge the computational resources provided by the Frontera and Stampede3 supercomputers at the Texas Advanced Computing Center (TACC) at The University of Texas at Austin (http://www.tacc.utexas.edu), supported through the Leadership Resource Allocation (LRAC) DMR22004 and the ACCESS allocation TG-DMR180071, and the National Energy Research Scientific Computing Center (a DOE Office of Science User Facility supported under Contract No. DE-AC02-05CH11231).
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Presenters
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Charbel Dawra
- SUNY Binghamton University