Wang et al.

Large magnetoresistance and nontrivial FermiFermi

surface topology in quasi-one-dimensional Ta2PdSe6

Yuanyuan Wang1Wang,1,2*, Zheng Chen1,*,Chen,1,a),) Wenqian Tu2Tu,2,3,*, Xiangde Zhu1,Zhu,1

Wenjian Lu3Lu,3,a),) Wei Ning1Ning,1,a) and Mingliang Tian1,4 Commented [SC1]: SMARTEDIT: Metadata is not
available

1
Anhui Key Laboratory of Low-Energy Quantum Materials and Devices, High Magnetic Field

Laboratory, HFIPS, Chinese Academy of Sciences, Hefei, Anhui 230031, China

2
Department of Physics, University of Science and Technology of China, Hefei 230026, Anhui,

China

3
Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of

Sciences, Hefei 230031, China

4
School of Physics and Optoelectronic Engineering, Anhui University, Hefei 230601, China

*These authors contributed equally to this work.

a)
Authors to whom correspondence should be addressed: chenzheng@hmfl.ac.cn;

wjlu@issp.ac.cn; and ningwei@hmfl.ac.cn

Abstract

We report the experimentally investigation of quasi-one-dimensional (quasi-1D) Ta2PdSe6 single

crystals by magnetotransport measurements under high magnetic fields up to 31 T. The crystals

show large unsaturated magnetoresistance up to (1.8 × × 105%) under 31 T at 1.6 K, accompanied

by remarkable resistivity oscillations. The analyzing analysis of the quantum oscillations reveals the

existence of five Fermi pockets, which are consistent with theoretical calculations. Furthermore, our

investigation suggested that band structure is modified by the electron correlations in Ta2PdSe6. ,

which may provide a platform for exploring the interplay between electron effects and topological

properties in quasi-1D materials.

Topological semimetals, including the topological Dirac semimetals[,1, 2], Weyl semimetals[,3-–

5
], nodal-line semimetals[,6, 7], and the unconventional fermion semimetals[,8, 9], have attracted much

attention due to their exotic properties and potential applications. Over the past decade, many a lot of

experimental evidencesevidence have has been discovered gathered to identify the topological

properties of these materials[,6, 10, 11], offering unprecedented opportunities for the application of

optoelectronics, spintronics as well as quantum computing. Among these works, most effort have

been given to materials with two-dimension (2D) or three-dimensional (3D) crystal structures, while

the experimental evidences of topological nontrivial nature are much less in quasi-one-dimension

(quasi-1D) materials, like TaPdTe5[,12], TaPtTe5[13] TaPtTe5,13 and TaNiTe5[AQ1][.14,15]. Therefore,

this area might benefit from more investigation on quasi-1D materials with topological character

might benefit for this area[.16, 17].

The quasi-1D ternary transition-metal chalcogenide Ta2PdSe6 was firstlyfirst synthesized in

1985,[18], which crystallizes in monoclinic structure with the same space group C2/m as isostructural

analogs of TaPdTe5 and TaNiTe5. Several experimental works have been reported on Ta2PdSe6

related to,, like for example, their thermoelectric properties [,19-–21], the discovery of pressure-

induced superconductivity[22]superconductivity,22 and the observation of superconductivity in the

ethylenediamine-intercalated system ((C2H8N2)yTa2PdSe6) [),.23]. have been reported so far. Recently,

Ta2PdSe6 was categorized into as a non-magnetic topological materials through severalafter a lot of

theoretical investigation[.24, 25]. For example, in the theoretical work of Wan et al., Ta2PdSe6 is

predicted to be a topological insulator, meanwhile whereas the results of Weng et al. suggest that

Ta2PdSe6 should be a high symmetry line semimetal. However, no detailed magnetotransport

studiesy on the magnetotransport and theor experimental evidence of the topological nature in of

Ta2PdSe6 has not been yetbeen reported so far.

In this work, we synthesized high- quality Ta2PdSe6 single crystals and carried out systematic

magnetotransport measurements under high magnetic fields. The crystals exhibit large unsaturated

magnetoresistance and strong Shubnikov–-de Haas (SdH) oscillations with multi-periotic periodic

frequencies. Our theory theoretical work results indicated that the calculated quantum oscillations

and band structure information are consistent with the transport results when the electron correlations

is considered. Our finding provides a materialgrounds for the exploration of topological properties

and electron effect in the quasi-1D materials.

High quality Ta2PdSe6 single crystals were grown by chemical vapor transport method using

iodine as the transport agent. Starting with the stoichiometric elements Ta (powder): Pd (powder): Se

(lump) = ) = 2: 1: 6, with 120 mg iodine agent were sealed in an evacuated quartz tube, which was

then transferred into a two-zone furnace[AQ2]. The mixture was allowed to reacted for 2 days at

820 °C in the cold end of the tube. Then, the furnace was cooled and kept at 800°C and 680 °C for

10 days. After naturally cooling down to room temperature, the shinning needle-likeneedlelike

single crystals were collected from the cold end, as shown in the inset of Fig. 1(c)[AQ3]. X-ray-

diffraction data were collected by x-ray diffraction (XRD) using RigakuTTR3 with a Cu Kα

radiation source (λ = 1.5406 Å) from a rotating anode in a the range of 10◦–-70◦. The transport
measurements were carried out on a Quantum Design DynaCool physical Physical properties

Properties measurement Measurement system System (DynaCool PPMS-14T) and standard a.c. lock-

in techniques in a water-cooled magnet (~32 T) at the High Magnetic Field Laboratory in Hefei,

China.

The first-principles calculations based on Density Functional Theory (DFT) were performed

using the VASP package [.26, 27]. The iInteraction between the valence and frozen core electrons was

treated by the projector augmented wave (PAW) method. We used a generalized gradient

approximation (GGA) formulated by Perdew, Burke, and Ernzerhof (PBE) [28] as the exchange–-

correlation functional. The kinetic energy cutoff was set to 400 eV. The 15× × 15× × 5 Monkhorst–-

Pack k-point mesh was adopted to sample the Brillouin zones (BZs) for the self-consistent

calculation. The spin–-orbital coupling (SOC) was considered in all calculations. The dDifferent

Hubbard U-values values for the on-site Coulomb interaction of Ta-5d and Pd-4d electrons were also

tested. The Fermi surfaces with denser 80× × 80× × 80 k-point mesh were calculated by with the

Wannier90 code [29]code29 utilizing the maximally localized Wannier functions [30, functions30,31]

and visualized by using the program XCrySDen [.32]. The related SdH oscillation frequencies were

calculated using the SKEAF (Supercell K-space Extremal Area Finder) algorithm [.33].

Ta2PdSe6 is a layered compound crystallized in the C12/m1 space group with lattice

parameters a = = 12.4608 Å, b = = 3.375 Å, c = = 10.423 Å, β = 116.319°[°.18]. The compound is

constructed by stacking collocated unit [Ta2PdSe6] layers stacking along the (201̅) direction, and

each layer is composed of face-sharing TaSe3 trigonal-prismatic chains bridged by Pd atoms, as

shown in Fig. 1(a). The layered signature along the [201̅] direction is shown in Fig. 1(b). Figure 1(c)

shows the Xx-ray diffraction (XRD) pattern of a Ta2PdSe6 single crystal, in which the peaks can be
indexed as the (201̅) reflections, suggesting the largest grown surface (201̅) crystallographic plane,

as marked with dull red tetragons in Fig. 1(a). Figure 1(d) presents the temperature temperature-

dependent resistivity measured with the current applied along the crystallographic direction. It

exhibits a typical metallic behavior with an extremely large residual resistance ratio (RRR), R (300

K)/R (2 K) = ) = 1244. We note that, the magnetoresistance MR, defined as MR=[(R(B)-

R(0))/R(0)]×100%, is up to 1.6 × × 104% under B= = 14 T at T = = 2 K, as depicted in the inset of

Fig. .2(d). This information indicates the Ta2PdSe6 crystal studied here is of high quality.

–
FIG. 1. (a) Crystal structure of Ta2PdSe6. The transparent tetragons mark the (201) plane. (b) The

layered signature of Ta2PdSe6. (c) XRD pattern of the as-grown single crystal. The inset is the an

optical image of Ta2PdSe6 single crystals. (d) The temperature- dependent resistivity ρ measured with

current applied along the long axis of the crystal. The left inset is the field-dependent MR up to 14 T.

The right inset is the an illustration of the four-electrode method used in resistivity measurement.

In order to get obtain more information about Ta2PdSe6, we performed magnetotransport

measurements under high magnetic field up to 31 T. Figure 2(a) presents the resistivity ρxx as a

function of B at various temperatures. The inset of Fig. 2(a) shows that the magnetoresistance is

takes values up to 1.8 × × 105% under 31 T at 1.6 K without saturation. From the MR curves,

pronounced oscillations can be observed below 10 K. The oscillatory components ΔR, obtained by

subtracting the polynomial function fitted background, were are plotted as function of the reversed

field 1/B in Fig. 2(b). Figure 2(c) shows the Fast Fourier Transition (FFT) spectra of the oscillations,

which reveals five fundamental frequencies, i.e.,: Fα = 232 T, Fβ = 292 T, Fγ = 521 T, Fδ = 667 T,

ℏ
and Fε = 844 T[AQ4]. According to the Onsager relation, 𝐹 = 2𝜋𝑒 𝐴𝐹 , the corresponding extreme
cross- -section areas for Fα, Fβ, Fγ, Fδ, and Fε are 0.023 Å−2, 0.029 Å−2, 0.052 Å−2, 0.066 Å−2, and

0.083 Å−2, respectively.

FIG. 2. (a) The magnetic-field-dependent resistivity ρxx at various temperatures measured with B

perpendicular to the sample plane. (b) The oscillatory component extracted by subtracting the

smoothed background at various temperatures as function of 1/B. (c) The FFT spectra of the SdH

oscillations at various temperatures. (d) The temperature dependence of FFT amplitudes for five

frequencies. The solid lines are the fits of effective cyclotron masses extracted by LK fitting. (e) The

pPlots of SdH oscillations at T= = 1.6 K. (f) The solid blue circles are correspond to the experimental

data, and the red lines represent the multi-band LK fits.

Generally, the SdH oscillation amplitude ΔR of a 2D system can be described by the Lifshitz–

-Kosevich (LK) formula:,

𝜆𝑇 𝑭
Δ𝑅 ∝ exp(−𝜆𝑇𝐷 ) cos [2𝝿 ( + γ − δ)] ⁡,
sinh⁡(𝜆𝑇) 𝑩

in which 𝜆 = (2𝜋 2 𝑘𝐵 𝑚∗ )/(ℏ𝑒𝐵). , kB is the Boltzmann constant, ℏ is the reduced Plank constant, TD

is the Dingle temperature, and m* is the effective cyclotron mass. According to the Lifshitz–-

𝑭 𝑭
Onsager quantization rule, ∆𝜌𝑥𝑥 ∝ cos [2𝝿 ( + γ − δ)] cos [2𝝿 ( + 𝛾⁡ − ⁡𝛿 )],⁡in whicwhereh F is
𝑩 𝑩

the oscillations frequency, and 𝛾 is the Onsager phase factor that⁡is related to the Berry phase
⁡1
through 𝛾⁡ = ⁡ − ⁡ 𝛷𝐵 /2𝜋, where 𝛷𝐵 is the Berry phase. The phase shift factor 𝛿 is determined by
2

from the dimensionality of the Fermi surface with a value equal to δ= = 0 in the a 2D system and

δ = ±1/8 in the a 3D casesystem. The Berry phase can be obtained from the intercept of the Landau

level (LL) fan diagram. However, the superposition of multiple oscillation waves could cause

broadening and even shift of in the oscillation extrema and, making it difficult to assign a LL index.
Thus, we extract the Berry phase by fitting the SdH oscillation with the muti-band LK formula

instead of constructing the LL index fan.

In order to reduce the fitting parameters, we first extract the effective mass m* and the Dingle

temperature TD. In general, the effective masses m* of multifrequency oscillations can be obtained by

fitting the temperature--dependent FFT amplitudes of each pocket using the thermal damping term of

the LK formula, i.e., 𝑅𝑇 = (𝜆𝑇)⁄sinh(𝜆𝑇). The inversed field 1/B in the function is defined as
1 1 1 1 1
1⁄𝐵 = 2 (𝐵 + 𝐵 ), in which 𝐵 and 𝐵 refer to the upper and lower inversed fields of the window
1 2 1 2

used in FFT analysis. As shown in Fig. 2(d), the obtained effective masses for the five branches are

⁡m*α ⁡=⁡0.35⁡me , m*β ⁡=⁡0.73⁡me , m*γ ⁡=⁡0.65⁡me , m*δ ⁡=⁡0.81⁡me , and⁡m*ε ⁡=⁡1.45⁡me ,⁡respectively, where me is

the free electron mass.TD is the Dingle temperature, which is related to the quantum scattering

lifetime 𝜏𝑄 by 𝑇𝐷 = ℏ/2𝜋𝑘𝐵 𝜏𝑄 . The field-dependent dependence of the amplitude of quantum

oscillations at fixed temperatures is sketched in Fig. 2(e), which gives access to the Dingle

temperature 8.8 K for the α band, 5.1 K for the β band, 16.2 K for the γ band, 12.1 K for the δ

band, and 6.6 K for the ε band. The corresponding quantum scattering lifetimes are

τα ≈ 1.38× × 10−13 s and , τβ ≈ 2.38× × 10−13 s s, τγ ≈ 7.5× × 10−14 s, τδ ≈ 1.0× × 10−13 s, and

τε≈1.84× × 10−13 13 s, respectively. The differences of the evaluated effective masses and quantum

scattering lifetime among the five frequencies are small. We note that, there is distinct between

transport and quantum scattering lifetimes are distinct since it hasdue to an imbalance in mobility

between electrons and holes in Ta2PdSe6[.19]. The SdH oscillation can be fitted very well by using the

multi- band LK formula when taking the values of frequencies and m*and TD as known parameters,

as shown in Fig. 2(f). The fitted ΦB of the five bands is 0.22⁡𝜋, −-0.16⁡𝜋, 0.06⁡𝜋, 0.8⁡𝜋, and 0.92⁡𝜋.⁡

The Berry phase of Fδ and Fε is close to π , which implies a nontrivial Berry phase.
FIG. 3. (a) The field dependence of resistivity performed at 1.6 K with the θ varying from 0° to 40°.
–
The inset is a schematic plot of field B rotating from [201] to [010]. (b) The oscillatory component

ΔR as a function of 1/B with θ varying from 0° to 40° at 1.6 K. (c) The FFT spectra for SdH

oscillation with θ up to 30° at T = = 1.6 K. The dashed lines represent the angular evolution of

frequency with angles. (d) The angular dependence of oscillation frequencies. The solid lines are the

calculated angular -dependence of frequencies of different pockets.

To take get a deeper insight at into the Fermi surface morphology, we investigated the angular

dependence of the SdH oscillations. Figure 3(a) exhibits the magnetic-field-dependent resistivity

with obtained by tilting the applied field from the [201] direction (θ = 0°) to the [010] direction (θ =

90°) at T = = 1.6 K. It can be found that the oscillation amplitude is gradually suppressed by

increasing the angles angle of tilt and undetectable above θ = 40°˚. The oscillatory component ΔR as

function of 1/B from 0°˚ to 40°˚ obtained by subtracting the magnetoresistance background is plotted

in Fig. 3(b). Figure 3(c) shows the corresponding FFT spectra of at different angles, in which all the

fundamental oscillation frequencies underwent a slight red shift with increasing θ. The frequencies of

five frequencies are extracted and plotted as a function of θ in Fig. 3(d). The 2D cylindrical model

can describe the frequencies from 0°˚ to 30°˚ (not shown), which suggesting a 2D-like character of

these pockets. However, due to the limited number of data points, further transport measurements

with magnetic fields up to evenfor higher values is are required to experimentally estimate the exact

topology of the Fermi surfaces.

To better understand the experimental observations, we calculated the electronic band

structures of Ta2PdSe6. As shown in Fig. 4, there are two bands crossing the Fermi level (highlighted

in blue and red, denoted as band-1 and band-2 in the below discussion, respectively).,). The bBand-1
forms three hole pockets around points Y2, M2, and A points, while the band-2 forms two electron

pockets around points C and V points. The two bands open gaps in the full Brillouin zone. Ta2PdSe6

has been classified as a ℤ4 topological insulator with topological invariants (ℤ4;ℤ2,ℤ2,ℤ2) values of

(3;0,0,0) in the topological materials database [.25]. Without considering the Hubbard U-value, the

calculated SdH oscillation frequencies obtained by using Fermi surfaces ([see Fig. 4 (c))] do not

match the experimentally observed results, as shown in Fig. S1 (b) in the supplementary material.

Thus, we calculated the band structure with different Hubbard U-values values (UTa = 1–~3 eV and

UPd = 2–~4 eV) and the results are shown in the supplementary material, Figs. S1(a), S1(c), S1(e),

and S1(g). With increase ing U, the band dispersion gradually weakens, and the fermi surfaces shrink

especially for the hole pocket at point M2, that which gradually disappears. Here, in Figs. 4(b) and

4(d) we only show the band structure and Fermi surfaces with Hubbard UTa = 2 eV and UPd = 3 eV.

The calculated angular dependence of SdH oscillation frequencies fits well with the experimental

values shown in Fig. 3(d), and the solid lines represent the calculated results. Although we did not

test a lot of U-values to find the best agreement between theoretical and experimental results, we

should point out that the Ta-5d and Pd-4d electron correlations could obviously correct the band

structure of Ta2PdSe6.

FIG. 4. Band structure of Ta2PdSe6 (a) without Hubbard U corrections, (b) with Hubbard UTa = = 2

eV and UPd = 3 eV. (c) and (d) Fermi surfaces corresponding to (a) and (b), respectively.

In conclusion, we have systematically performed the magnetotransport measurements on a

quasi-1D single crystal Ta2PdSe6. A m and discovered multi-periodic SdH oscillations is discovered.

The analyzingAnalysis of these SdH oscillations reveals the topological nature of Ta2PdSe6.

Furthermore, our theoretical work suggests that the Ta-5d and Pd-4d electron correlations could
obviously correct the band structure of Ta2PdSe6.The consistencies agreement between the

theoretical and experimental results provides evidence that Ta2PdSe6 is a topological semimetal

candidate. The existence of extremely large magnetoresistance in Ta2PdSe6 provides scope for

potential applications in topological devices. These findings are also expected to supply a platform

for further exploration of interplay between electron effects and topological properties in the quasi-

1D ternary transition-metal chalcogenide.

Supplementary Material

See the supplementary material for the calculated band structures of Ta2PdSe6 with different

Hubbard U-values values.

Acknowledgement

ACKNOWLEDGMENTs

This work was supported by the National Key Research and Development Program of China

(Nos. 2023YFA1607400, 2022YFA1403203, and 2022YFA1602603), the National Nature Science

Foundation of China (Nos. U2032214, U2032215, and U2032163). ), Youth Innovation Promotion

Association of CAS (Grant No. 2021117), Natural Science Foundation of Anhui Province (No.

1908085QA15), the HFIPS Director’s Fund (Grant No. YZJJQY202304), and the CASHIPS

Director’s Fund (Grant No. E26MMG71131). The calculations were performed at the Hefei

Advanced Computing Center.

References

AUTHOR DECLARATIONS Commented [SC2]: SMARTEDIT: [Inserted from Metadata]

Conflict of Interest Commented [SC3]: SMARTEDIT: [Inserted from Metadata]

The authors have no conflicts to disclose.

Author Contributions Commented [SC5]: SMARTEDIT: [Inserted from Metadata]

Yuanyuan Wang, Zheng Chen, and Wenqian Tu contributed equally to this work.[AQ5] Commented [SC4]: SMARTEDIT: [Inserted from Metadata]

Yuanyuan Wang: Investigation (equal); Writing – original draft (equal). Zheng Chen: Investigation

(lead); Writing – original draft (equal). Wenqian Tu: Formal analysis (equal); Software (equal);

Writing – original draft (equal). Xiangde Zhu: Formal analysis (equal); Resources (lead). Wenjian

LuW. J. Lu: Supervision (equal); Writing – review & editing (equal). Wei Ning: Supervision

(equal); Writing – review & editing (equal). Mingliang Tian: Supervision (equal); Writing – review

& editing (equal).

DATA AVAILABILITY Commented [SC6]: SMARTEDIT: [Inserted from Metadata]

The data that support the findings of this study are available from the corresponding authors

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AQ1: Please reword the sentence beginning “Among these works, most effort have…” so that your
meaning will be clear to the reader.

AQ2: Please reword the sentence beginning “Starting with the stoichiometric …” so that your
meaning will be clear to the reader.

AQ3: In the sentence beginning “After naturally cooling ,…,” please suggest if “shinning” should
read “shining.”

AQ4: Please check the inconsistent usage of round brackets (e.g., "(201 ̅) direction") and square
brackets (e.g., "[201 ̅] direction") in this Article to indicate directions and correct if necessary.

AQ5: In the sentence beginning “Figure 2(c) shows the Fast Fourier Transition,…,” please suggest if
“Fast Fourier Transition” should read “Fast Fourier Transform.”

AQ6: The content of your author contributions footnote has been moved to the Author Contributions
section in the Author Declarations section to conform with style.