Year: 2026
Type: preprint
Abstract: We report the first successful growth of stoichiometric hexagonal TiAs single crystals (space group $P6_3/mmc$) using chemical vapor transport and investigate their vibrational, electronic, topological, and magnetotransport properties. Polarized Raman spectroscopy identifies all four Raman-active phonon modes ($A_{1g} + E_{1g} + 2E_{2g}$), consistent with the hexagonal crystal symmetry. First-principles calculations reveal nontrivial band topology characterized by a symmetry indicator $\mathbb{Z}_4 = 2$ and a strong topological index $ν_0 = 1$, together with symmetry-protected fourfold band degeneracies at the nonsymmorphic Brillouin-zone boundary. The Fermi surface exhibits an orbital-dependent crossover from quasi-two-dimensional cylindrical sheets to a corrugated three-dimensional structure along $k_z$. A Van Hove saddle point approximately 0.5 eV below the Fermi level along $Γ\text{--}K$ is associated with a neck-disrupting Lifshitz transition and enhanced density of states. Magnetotransport measurements reveal a pronounced twofold angular magnetoresistance, consistent with anisotropic Fermi-surface geometry and open cyclotron orbits. Hall measurements indicate uncompensated, hole-dominated transport, accounting for the absence of extreme magnetoresistance and contributing to the field-orientation-dependent Hall response. These results establish hexagonal TiAs as a platform for exploring the interplay of nonsymmorphic band topology, Van Hove singularities, and anisotropic electronic transport in transition-metal monopnictides.
Source: arXiv (Cornell University)
Institutions: University of Maryland, College Park, University of Science and Technology of China, Jagiellonian University, SOLARIS National Synchrotron Radiation Centre, Chinese Academy of Sciences, Hefei Institutes of Physical Science, High Magnetic Field Laboratory, Anhui University, Beihang University
Language: English
Subfield: Condensed Matter Physics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7221548673