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Experimental and computational data on electronic structure, Raman anisotropy, and nonreciprocal magnetotransport in Ta₃GeTe₆

Version 1.0

Muhammad, Zahir; Hussain, Ghulam; Rehaman, Zia ur; Islam, Rajibul; Antoniazzi, Igor; Khan, Muhammad Ismail; Auterie, Carmine; Molas, Maciej; Li, Xiaoguang; Lin, Xiaoyang; Rahman, Azizur; Zhao, Weisheng, 2026, "Experimental and computational data on electronic structure, Raman anisotropy, and nonreciprocal magnetotransport in Ta₃GeTe₆", https://doi.org/10.58132/6XKAS5, Dane Badawcze UW, V1

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Description

We investigated the structural, electronic, and transport properties of the layered van der Waals semimetal Ta₃GeTe₆. The study focused on the relationship between topological spin-polarized surface states, structural anisotropy, and nonreciprocal charge transport. The experimental investigations included angle-resolved photoemission spectroscopy (ARPES), electrical and magnetotransport measurements, polarization-resolved Raman scattering (RS), and atomic force microscopy (AFM). The experimental results were complemented by density functional theory (DFT) calculations of the bulk and surface electronic band structures.

High-quality Ta₃GeTe₆ single crystals were synthesized using the chemical vapor transport method. The crystal structure and chemical composition were characterized using X-ray diffraction, energy-dispersive X-ray spectroscopy, and electron microscopy.

The ARPES experiments were performed on Ta₃GeTe₆ single crystals at a temperature of 8 K using photon energies of 20 and 24 eV. The measurements provided information about the Fermi surface, electronic band dispersion, and symmetry-protected band crossings along different crystallographic directions.

The electrical transport measurements were performed on mechanically exfoliated Ta₃GeTe₆ flakes. A device with a thickness of approximately 22 nm was used to investigate temperature-dependent electrical resistance, Hall transport, and magnetoresistance. Measurements were carried out at temperatures down to 2 K and in magnetic fields up to approximately 9 T. Nonreciprocal transport was investigated by comparing the magnetoresistance under opposite current directions. Additional angular-dependent measurements and second-harmonic resistance measurements were performed to characterize the unidirectional magnetoresistance and its dependence on temperature, magnetic field, and applied current.

The polarization-resolved Raman scattering measurements were performed to investigate the vibrational properties and structural anisotropy of Ta₃GeTe₆. The angular dependence of the Raman scattering intensity revealed phonon modes exhibiting twofold and fourfold symmetry, reflecting the anisotropic crystal structure.

The experimental investigations were complemented by first-principles DFT calculations. The calculations provided information about the electronic band structure, Fermi surface, and spin-polarized surface states. In particular, they revealed Rashba-type spin splitting associated with inversion-symmetry breaking at the crystal surface.

Subject
Physics
Keyword

Dirac semimetal, ARPES, nonreciprocal transport, Rashba effect, DFT

Related Publication

Zahir Muhammad, Ghulam Hussain, Zia ur Rehaman, Rajibul Islam, Igor Antoniazzi, Muhammad Ismail Khan, Carmine Autieri, Maciej R. Molas, Xiaoguang Li, Xiaoyang Lin, Azizur Rahman, Weisheng Zhao. Non-trivial topological spin-polarized surface states induced nonreciprocal transport in the hourglass semimetal. Front. Phys., 2027, 22 (3) : 035202 DOI:10.15302/frontphys.2027.035202 https://doi.org/10.15302/frontphys.2027.035202 doi: 10.15302/frontphys.2027.035202

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Fig2c_Resistance_vs_T.dat
Fixed Field Text Data - 5.4 KB - Nov 9, 2026 - 0 Downloads
MD5: dda1f5cb6764c9030cf763db6d26b251
License: CC0 Creative Commons Zero 1.0
Figure 2(c). Temperature dependence of the longitudinal electrical resistance of a Ta3GeTe6 flake at applied magnetic fields of 0, 1, and 3 T. The data are arranged in six columns: 1. Temperature at 0 T (K); 2. Resistance at 0 T (mΩ); 3. Temperature at 1 T (K); 4. Resistance at 1 T (mΩ); 5. Temperature at 3 T (K); 6. Resistance at 3 T (mΩ). Separate temperature axes are retained because the measurements contain different temperature grids.
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Fig2d_MR_vs_B_2K_5K.dat
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Figure 2(d). Magnetic-field dependence of longitudinal magnetoresistance measured at 2 and 5 K. The data consist of three columns: 1. Magnetic field (T); 2. MR at 2 K (%); 3. MR at 5 K (%).
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Fig2e_MR_vs_B_opposite_current.dat
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Figure 2(e). Magnetic-field dependence of longitudinal magnetoresistance for opposite current polarities (nominally +1 and −1 mA) in a Ta3GeTe6 device at 2 K. The data consist of three columns: 1. Magnetic field (T); 2. MR for positive current (%); 3. MR for negative current (%).
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Fig3b_additional_200K_not_plotted.dat
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Fig3b_deltaRxx_vs_angle_temperature.dat
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Figure 3(b). Angular dependence of normalized longitudinal resistance change at 3, 10, 15, 20, 30 and 50 K under a magnetic field of 9 T and DC current of 3 mA. The data consist of eight columns: 1. Angle for 3 K (degrees); 2. ΔRxx at 3 K (%); 3. Angle for 10–50 K (degrees); 4. ΔRxx at 10 K (%); 5. ΔRxx at 15 K (%); 6. ΔRxx at 20 K (%); 7. ΔRxx at 30 K (%); 8. ΔRxx at 50 K (%). The different angular step sizes are retained.
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Fig3c_deltaRxx_vs_angle_fields.dat
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Figure 3(c). Angular dependence of normalized longitudinal resistance change at positive and negative applied magnetic fields (±3, ±5, ±8 and ±9 T), measured at 5 K with a DC current of 3 mA. The data consist of nine columns: 1. Angle (degrees); 2–5. ΔRxx for +9, +8, +5 and +3 T (%), respectively; 6–9. ΔRxx for −9, −8, −5 and −3 T (%), respectively.
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Fig3d_deltaRxx_vs_angle_current.dat
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Figure 3(d). Angular dependence of normalized longitudinal resistance change for DC currents of 0.5, 1, 2, 3, 4 and 5 mA at a magnetic field of 9 T and temperature of 5 K. The data consist of seven columns: 1. Angle (degrees); 2–7. ΔRxx for 0.5, 1, 2, 3, 4 and 5 mA (%), respectively.
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Fig3e_R2omega_vs_angle_opposite_fields.dat
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Figure 3(e). Angular dependence of the second-harmonic longitudinal resistance under opposite magnetic fields (+9 and −9 T) at 2 K and an AC current of 1 mA. The data consist of three columns: 1. Angle (degrees); 2. R2ω at +9 T (μΩ); 3. R2ω at −9 T (μΩ).
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Fig3f_R2omega_vs_angle_opposite_currents.dat
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Figure 3(f). Angular dependence of the second-harmonic longitudinal resistance for opposite AC-current orientations (+1 and −1 mA) at 2 K and a fixed magnetic field of 8 T. The data consist of three columns: 1. Angle (degrees); 2. R2ω at +1 mA (μΩ); 3. R2ω at −1 mA (μΩ). The magnitudes obtained using the conventional Ω-to-μΩ conversion are approximately ten times larger than in the manuscript plot; this discrepancy must be resolved before publication.
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FigS6a_MR_vs_B_various_temperatures.dat
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Figure S6(a). Magnetoresistance as a function of magnetic field at nine temperatures (2, 5, 10, 20, 30, 50, 100, 200 and 300 K). The data consist of 18 columns, organized as nine successive pairs: odd-numbered columns contain magnetic field (T) and the immediately following even-numbered columns contain MR (%). The pairs correspond, in order, to 2, 5, 10, 20, 30, 50, 100, 200 and 300 K. Each series retains its original field grid and coverage.
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