Fermi Surface Research Articles

Large Fermi surface in pristine kagome metal CsV3Sb5 and enhanced quasiparticle effective masses

The kagome metal CsV[Formula: see text]Sb[Formula: see text] is an ideal platform to study the interplay between topology and electron correlation. To understand the fermiology of CsV[Formula: see text]Sb[Formula: see text], intensive quantum oscillation (QO) studies at ambient pressure have been conducted. However, due to the Fermi surface reconstruction by the complicated charge density wave (CDW) order, the QO spectrum is exceedingly complex, hindering a complete understanding of the fermiology. Here, we directly map the Fermi surface of the pristine CsV[Formula: see text]Sb[Formula: see text] by measuring Shubnikov-de Haas QOs up to 29 T under pressure, where the CDW order is completely suppressed. The QO spectrum of the pristine CsV[Formula: see text]Sb[Formula: see text] is significantly simpler than the one in the CDW phase, and the detected oscillation frequencies agree well with our density functional theory calculations. In particular, a frequency as large as 8,200 T is detected. Pressure-dependent QO studies further reveal a weak but noticeable enhancement of the quasiparticle effective masses on approaching the critical pressure where the CDW order disappears, hinting at the presence of quantum fluctuations. Our high-pressure QO results reveal the large, unreconstructed Fermi surface of CsV[Formula: see text]Sb[Formula: see text], paving the way to understanding the parent state of this intriguing metal in which the electrons can be organized into different ordered states.

Engineering the Band Topology in a Rhombohedral Trilayer Graphene Moiré Superlattice.

Moiré superlattices have become a fertile playground for topological Chern insulators, where the displacement field can tune the quantum geometry and Chern number of the topological band. However, in experiments, displacement field engineering of spontaneous symmetry-breaking Chern bands has not been demonstrated. Here in a rhombohedral trilayer graphene moiré superlattice, we use a thermodynamic probe and transport measurement to monitor the Chern number evolution as a function of the displacement field. At a quarter filling of the moiré band, a novel Chern number of three is unveiled to compete with the well-established number of two upon turning on the electric field and survives when the displacement field is sufficiently strong. The transition can be reconciled by a nematic instability on the Fermi surface due to the pseudomagnetic vector field potentials associated with moiré strain patterns. Our work opens more opportunities to active control of Chern numbers in van der Waals moiré systems.

Electronic Band Structure and Fermi Surface Analysis of Ce2 Ni1-Xcoxge2: A Pseudo Potential Study

This study uses pseudopotential calculations to investigate the electronic band structure and Fermi surface properties of Ce2Ni1-xCoxGe2 alloys. The research problem centers on understanding the effects of Co substitution on the electronic properties of these alloys, particularly regarding potential high-temperature superconducting behavior. The methodology involves density of states (DOS) analysis and Fermi surface calculations for Ce2Ni1-xCoxGe2 alloys with varying Co concentrations. Results reveal a notable increase in DOS around the Fermi level with increasing Co substitution, indicative of enhanced metallic behavior and potential superconducting characteristics. Additionally, band structure analyses demonstrate the significant role of hybridization between Ce 4f, Ni/Co 3d, and Ge 4s/4p orbitals in determining electronic behavior. Fermi surface calculations unveil a transition from near-spherical to complex 2D and 3D shapes with higher Co concentrations, suggesting modifications in Fermi energy surface nestings or electron scattering. This study's conclusions emphasized the intricate electronic structure of Ce2Ni1-xCoxGe2 alloys and highlighted the potential for further exploration in high-temperature super conductivity research.

Superconductivity properties of Pd-Heusler rare earth from ab initio and isotropic Eliashberg function

Ab initio was employed to investigate the structural, electronic, and superconducting properties of the Heusler alloys Pd2TmSn, Pd2YbSn, and Pd2LuSn. The results reveal that these alloys exhibit both structural and dynamic stability in a cubic face-centered lattice. The isotropic Eliashberg function was used to calculate the superconductor properties. The phonon–electron couplings fall within the range characteristic of medium-coupling superconductors. Analysis of the Fermi surfaces identifies the presence of necks connecting the first Brillouin zones, which facilitate electron pairing. The calculated superconducting critical temperatures using the Allen–Dynes equation are in agreement with previous experimental and theoretical findings.

Large transverse thermoelectric effect induced by the mixed-dimensionality of Fermi surfaces

Transverse thermoelectric effect, the conversion of longitudinal heat current into transverse electric current, or vice versa, offers a promising energy harvesting technology. Materials with axis-dependent conduction polarity, known as p × n-type conductors or goniopolar materials, are potential candidate, because the non-zero transverse elements of thermopower tensor appear under rotational operation, though the availability is highly limited. Here, we report that a ternary metal LaPt2B with unique crystal structure exhibits axis-dependent thermopower polarity, which is driven by mixed-dimensional Fermi surfaces consisting of quasi-one-dimensional hole sheet with out-of-plane velocity and quasi-two-dimensional electron sheets with in-plane velocity. The ideal mixed-dimensional conductor LaPt2B exhibits an extremely large transverse Peltier conductivity up to ∣αyx∣ = 130 A K−1 m−1, and its transverse thermoelectric performance surpasses those of topological magnets utilizing the anomalous Nernst effect. These results thus manifest the mixed-dimensionality as a key property for efficient transverse thermoelectric conversion.

Probing the Anisotropic Fermi Surface in Tetralayer Graphene via Transverse Magnetic Focusing.

Bernal-stacked tetralayer graphene (4LG) exhibits intriguing low-energy properties, featuring two massive sub-bands and showcasing diverse features of topologically distinct, anisotropic Fermi surfaces, including Lifshitz transitions and trigonal warping. Here, we study the influence of the band structure on electron dynamics within 4LG using transverse magnetic focusing. Our analysis reveals two distinct focusing peaks corresponding to the two sub-bands. Furthermore, we uncover a pronounced dependence of the focusing spectra on crystal orientations, indicative of an anisotropic Fermi surface. Utilizing the semiclassical model, we attribute this orientation-dependent behavior to the trigonal warping of the band structure. This phenomenon leads to variations in electron trajectories based on crystal orientation. Our findings not only enhance our understanding of the dynamics of electrons in 4LG but also offer a promising method for probing anisotropic Fermi surfaces in other materials.

Low-energy spin excitations in detwinned FeSe

Abstract Antiferromagnetic spin fluctuation is regarded as the leading driving force for electron pairing in high-Tc superconductors. In iron-based superconductors, spin excitations at low energy range, especially the spinresonance mode at ER ~5kBTc , are important for understanding the superconductivity. Here, we use inelastic neutron scattering (INS) to investigate the symmetry and in-plane wave-vector dependence of low-energy spin excitations of uniaxial-strain detwinned FeSe. The low-energy spin excitations (E ＜ 10 meV) appear mainly at Q = (±1; 0) in the superconducting state (T ≲ 9 K) and the nematic state (T ≲ 90 K), confirming the constant C 2 rotational symmetry and ruling out the C 4 mode at E ≈ 3 meV reported in a prior INS study. Moreover, our results reveal an isotropic spin resonance in the superconducting state, which is consistent with the s ± wave pairing symmetry. At slightly higher energy, low-energy spin excitations become highly anisotropic. The full width at half maximum (FWHM) of spin excitations is elongated along the transverse (TR) direction. The Q-space isotropic spin resonance and highly anisotropic low-energy spin excitations could arise from dyz intraorbital selective Fermi surface nesting between the hole pocket around Γ point and the electron pockets centered at M X point.

Transport signatures of Bogoliubov Fermi surfaces in normal metal/time-reversal symmetry broken d-wave superconductor junctions

Abstract In recent times, Bogoliubov Fermi surfaces (BFSs) in superconductors (SCs) have drawn significant attention due to a substantial population of Bogoliubov quasiparticles (BQPs) together with Cooper pairs (CPs) in them. The BQPs as zero energy excitations give rise to captivating and intricate charge dynamics within the BFSs. In this theoretical study, we propose to reveal the unique signatures of the topologically protected BFSs in bulk $d$-wave SCs using normal metal/time-reversal symmetry (TRS) broken \dw SC hybrid setup, in terms of the differential conductance and Fano factor (FF). Orientation of crystal $a$ axis with respect to junction normal, quantified by the parameter $\alpha$, is crucial for transport properties in these hybrid devices. For $\alpha=0$, an enhancement in zero-bias conductance (ZBC) can be identified as a key signature of BFSs. However, for $\alpha\ne0$, this feature does not replicate due to the presence of the localized Andreev bound state (ABS) at the interface. The interplay of ABS and BFSs gives rise to an anomalous behavior in ZBC compared to the $\alpha=0$ case. This behavior remains qualitatively similar even at finite temperatures. Finally, we explain this anomalous behavior by analyzing the effective charge of the carriers in terms of the FF. The simplicity of our setup based on \dw SC makes our proposal persuasive.

Influence of Lifshitz Transition on the Intrinsic Resistivity of Cu2N Monolayer.

The Lifshitz transition (LT), a topological structure transition of Fermi surfaces, can induce various intricate physical properties in metallic materials. In this study, through first-principles calculations, we explore the nontrivial effect of the LT on the intrinsic resistivity of the Cu2N monolayer arising from electron-phonon (el-ph) scattering. We find that when the LT is induced by electron doping, the multibranch Fermi surface simplifies into a single-band profile. Such an LT leads to a decoupling of low-frequency flexural phonons from el-ph scattering due to mirror symmetry. Consequently, the resistivity of the Cu2N monolayer at room temperature significantly decreases, approaching that of slightly doped graphene, and highlighting the Cu2N monolayer as a highly conductive two-dimensional metal. Moreover, this LT can bring about a nonlinear temperature dependence of the intrinsic resistivity at a high temperature.

Theoretical Investigation of Mechanical and Electronic Properties of Hexagonal BaB2

A comprehensive investigation of the electronic and mechanical properties in the hexagonal BaB2 binary system using state of the art first-principles computational techniques is critical for an in-depth understanding of the fundamental properties unique to this binary system. In this context, we derived elastic constants using the metric-tensor formulation, which allowed us to find important mechanical properties such as Bulk Modulus, Shear Modulus, and Vickers's hardness which are fundamental mechanical quantities. Also, this research includes a detailed analysis of the electronic band structures and a study comparison of Fermi surface topologies. The charge density at the Fermi level (N(EF)), which is very important in superconductivity theories, was found to be 1.43 states/eV.uc. Furthermore, we have explored whether there exists a close relationship between these properties and the superconducting behavior of the BaB2 material. Nevertheless, our calculations unequivocally demonstrate that the information derived from electronic band structures and Fermi surfaces alone is insufficient for a comprehensive explanation of the superconductivity phenomenon observed in such materials.

Quantum oscillations and electronic features in V1− δ Sb2 single crystals

Nonsymmorphic compounds have attracted much interest owing to their potential nontrivial electronic states. Here, we grew V1−δSb2 single crystal with a nonsymmorphic space group I4/mcm and studied their de Haas–van Alphen oscillations. Orientation-dependent magnetization showed quantum oscillations, allowing determination of the three-dimensional Fermi surface and Berry phase. Our theoretical calculation implied that VSb2's band structures manifest flat bands along the Γ–X path, Dirac band crossings near the P and N points, and in the Γ–Z direction, and nontrivial surface states along the Γ¯–Z¯ line. However, the inconsistencies in observed and calculated quantum oscillation frequencies suggest that VSb2's band structures cannot nicely account for these electronic properties of our samples. This study reveals the profound impact of V vacancies on VSb2's electronic states, implying the possible topological quantum phase transition via defect engineering.

Charge pumping with strong spin-orbit coupling: Fermi surface breathing, Berry curvature, and higher harmonic generation

Charge pumping with strong spin-orbit coupling: Fermi surface breathing, Berry curvature, and higher harmonic generation

Anomalous Hall effects in chiral superconductors

We report theoretical results for the electronic contribution to thermal and electrical transport for chiral superconductors belonging to even or odd-parity E1 and E2 representations of the tetragonal and hexagonal point groups. Chiral superconductors exhibit novel properties that depend on the topology of the order parameter and Fermi surface, and—as we highlight—the structure of the impurity potential. An anomalous thermal Hall effect is predicted and shown to be sensitive to the winding number, ν, of the chiral order parameter via Andreev scattering that transfers angular momentum from the chiral condensate to excitations that scatter off the random potential. For heat transport in a chiral superconductor with isotropic impurity scattering, i.e., point-like impurities, a transverse heat current is obtained for ν = ±1, but vanishes for |ν| > 1. This is not a universal result. For finite-size impurities with radii of order or greater than the Fermi wavelength, R ≥ ℏ/pf, the thermal Hall conductivity is finite for chiral order with |ν|≥ 2, and determined by a specific Fermi-surface average of the differential cross-section for electron-impurity scattering. Our results also provide quantitative formulae for analyzing and interpreting thermal transport measurements for superconductors predicted to exhibit broken time-reversal and mirror symmetries.

Weyl spin-momentum locking in a chiral topological semimetal

Spin-orbit coupling in noncentrosymmetric crystals leads to spin-momentum locking – a directional relationship between an electron’s spin angular momentum and its linear momentum. Isotropic orthogonal Rashba spin-momentum locking has been studied for decades, while its counterpart, isotropic parallel Weyl spin-momentum locking has remained elusive in experiments. Theory predicts that Weyl spin-momentum locking can only be realized in structurally chiral cubic crystals in the vicinity of Kramers-Weyl or multifold fermions. Here, we use spin- and angle-resolved photoemission spectroscopy to evidence Weyl spin-momentum locking of multifold fermions in the chiral topological semimetal PtGa. We find that the electron spin of the Fermi arc surface states is orthogonal to their Fermi surface contour for momenta close to the projection of the bulk multifold fermion at the Γ point, which is consistent with Weyl spin-momentum locking of the latter. The direct measurement of the bulk spin texture of the multifold fermion at the R point also displays Weyl spin-momentum locking. The discovery of Weyl spin-momentum locking may lead to energy-efficient memory devices and Josephson diodes based on chiral topological semimetals.

Proximity-induced gapless superconductivity in two-dimensional Rashba semiconductor in magnetic field

Two-dimensional semiconductor-superconductor heterostructures form the foundation of numerous nanoscale physical systems. However, measuring the properties of such heterostructures, and characterizing the semiconductor in-situ is challenging. A recent experimental study by [Phys. Rev. Lett. 128, 107701 (2022)] was able to probe the semiconductor within the heterostructure using microwave measurements of the superfluid density. This work revealed a rapid depletion of superfluid density in semiconductor, caused by the in-plane magnetic field which in presence of spin-orbit coupling creates so-called Bogoliubov Fermi surfaces. The experimental work used a simplified theoretical model that neglected the presence of non-magnetic disorder in the semiconductor, hence describing the data only qualitatively. Motivated by experiments, we introduce a theoretical model describing a disordered semiconductor with strong spin-orbit coupling that is proximitized by a superconductor. Our model provides specific predictions for the density of states and superfluid density. Presence of disorder leads to the emergence of a gapless superconducting phase, that may be viewed as a manifestation of Bogoliubov Fermi surface. When applied to real experimental data, our model showcases excellent quantitative agreement, enabling the extraction of material parameters such as mean free path and mobility, and estimating gg-tensor after taking into account the orbital contribution of magnetic field. Our model can be used to probe in-situ parameters of other superconductor-semiconductor heterostructures and can be further extended to give access to transport properties.

Dominance of Extrinsic Scattering Mechanisms in the Orbital Hall Effect: Graphene, Transition Metal Dichalcogenides, and Topological Antiferromagnets.

The theory of the orbital Hall effect (OHE), a transverse flow of orbital angular momentum (OAM) in response to an electric field, has concentrated on intrinsic mechanisms. Here, using a quantum kinetic formulation, we determine the full OHE in the presence of short-range disorder using 2D massive Dirac fermions as a prototype. We find that, in doped systems, extrinsic effects associated with the Fermi surface (skew scattering and side jump) provide ≈95% of the OHE. This suggests that, at experimentally relevant transport densities, the OHE is primarily extrinsic.

Structural transitions, octahedral rotations, and electronic properties of A3Ni2O7 rare-earth nickelates under high pressure

Motivated by the recent observation of superconductivity with Tc ~ 80 K in pressurized La3Ni2O71, we explore the structural and electronic properties of A3Ni2O7 bilayer nickelates (A = La-Lu, Y, Sc) as a function of pressure (0–150 GPa) from first principles including a Coulomb repulsion term. At ~ 20 GPa, we observe an orthorhombic-to-tetragonal transition in La3Ni2O7 at variance with x-ray diffraction data, which points to so-far unresolved complexities at the onset of superconductivity, e.g., charge doping by variations in the oxygen stoichiometry. We compile a structural phase diagram that establishes chemical and external pressure as distinct and counteracting control parameters. We find unexpected correlations between Tc and the in-plane Ni-O-Ni bond angles for La3Ni2O7. Moreover, two structural phases with significant c+ octahedral rotations and in-plane bond disproportionations are uncovered for A = Nd-Lu, Y, Sc that exhibit a pressure-driven electronic reconstruction in the Ni eg manifold. By disentangling the involvement of basal versus apical oxygen states at the Fermi surface, we identify Tb3Ni2O7 as an interesting candidate for superconductivity at ambient pressure. These results suggest a profound tunability of the structural and electronic phases in this novel materials class and are key for a fundamental understanding of the superconductivity mechanism.

Disorder and non-Hermiticity in Kitaev spin liquids with a Majorana Fermi surface

Disorder and non-Hermiticity in Kitaev spin liquids with a Majorana Fermi surface

Highly efficient selective hydrogenation of adiponitrile to hexamethylene diamine over barium and melamine formaldehyde resin-modified nickel–cobalt-based zeolitic imidazolate framework-derived catalyst

In the present study, the catalyst modified with alkaline oxide can enhance the selectivity to primary amines. However, the addition of alkaline oxide inevitably reduces catalytic activity. In this study, NiCo-NC@BaO-MFC catalyst derived from zeolitic imidazolate framework-67, Ba(CH3COO)2, and melamine formaldehyde (MF) resin was prepared and used for the hydrogenation of adiponitrile (ADN) to hexamethylene diamine (HDMA). The carbon layer obtained from the MF resin effectively prevents the interaction between barium (Ba) and the active center, thus improving target product selectivity without decreasing catalytic activity. The results of the density functional theory (DFT) calculation and characterization indicated that the effect of synergy between nickel (Ni) and cobalt (Co) bimetals induces an electron density growth on the Ni surface, bringing the d-band center toward the Fermi surface. Meanwhile, the high electron density of the active center compensates for the electron-deficient state of the carbon atom in –CN, thus improving the catalytic activity. Furthermore, it was found that the introduction of Ba promotes the formation of nucleophilic hydrogen anions, which facilitates the hydrogenation of 6-aminohexylimine (AHIM) to HDMA and inhibits the intramolecular condensation of AHIM, hence improving the selectivity to HDMA. The NiCo-NC@BaO-MFC catalyst gives 98.6 % ADN conversion and 97.2 % selectivity to HDMA in an alkali-free system.

Tunneling magnetoresistance effect with controlled spin polarization based on Mn3ZnN

Abstract Due to groundbreaking advantages, antiferromagnetic offers superior prospects for the next-generation memory devices. However, detecting their Néel vector poses great challenges. Mn3ZnN, an antiperovskite antiferromagnetic, breaks TPτ and Uτ symmetries, exhibiting k-resolved spin polarization at Fermi surface. It’s ideal for electrodes to generate tunneling magnetoresistance (TMR) effects, which hinges on electrode-barrier compatibility. Testing various insulators, we obtained 2000% TMR effects in Mn3ZnN/SrTiO3/Mn3ZnN. Additionally, applying 2% biaxial stress increased the spin polarization to 35.24% in Mn3ZnN, hinting at higher TMR potential. These findings provide valuable insights for experimental and industrial developments in the field of spintronics.