Electronic Transport and Interaction of Lattice Dynamics in Topological Nodalline Semimetal HfAs2 Single Crystals

Topological semimetals represent a novel class of quantum materials displaying non‐trivial topological states that host Dirac/Weyl fermions. The intersection of Dirac/Weyl points gives rise to essential properties in a wide range of innovative transport phenomena, including extreme magnetoresistance, high mobilities, weak antilocalization, electron hydrodynamics, and various electro‐optical phenomena. In this study, the electronic, transport, phonon scattering, and interrelationships are explored in single crystals of the topological semimetal HfAs2. It reveals a weak antilocalization effect at low temperatures with high carrier density, which is attributed to perfectly compensated topological bulk and surface states. The angle‐resolved photoemission spectroscopy (ARPES) results show anisotropic Fermi surfaces and surface states indicative of the topological semimetal, further confirmed by first‐principle density functional theory (DFT) calculations. Moreover, the lattice dynamics in HfAs2 are investigated both with the Raman scattering and density functional theory. The phonon dispersion, density of states, lattice thermal conductivity, and the phonon lifetimes are computed to support the experimental findings. The softening of phonons, the broadening of Raman modes, and the reduction of phonon lifetimes with temperature suggest the enhancement of phonon anharmonicity in this new topological material, which is crucial for boosting the thermoelectric performance of topological semimetals. The newly grown HfAs2 single crystal shows the topological surface states, revealing the new topological semimetals. The transport results indicate the weak antilocalization effect at low temperatures further confirming the strong spin‐orbit coupling and disorder in this topological semimetal. Whereas, the Raman scattering and low lattice thermal conductivity exhibit a role in the disorder, which are further discussed to connect with the transport results in this sample.