Fermi Surface Topology Research Articles

Doping evolution of the normal state magneticexcitations in pressurized La3Ni2O7

Abstract The doping evolution behaviors of the normal state magnetic excitations
(MEs) of the pressurized nickelate La3Ni2O7 are theoretically studied in this paper. It
was found that the MEs of the parental compound have very strong dependence on the
vertical momentum qz. For small qz, the low energy MEs exhibit a square-like pattern
centered at (0, 0) which originates from the intrapocket particle-hole scatterings. With
the increasing of qz, this square pattern diminishes gradually, and the MEs turn to be
ruled by two new interpocket scattering modes with significantly larger intensity for
qz around π. Hence, we have established the exotic qz evolution of the normal state
MEs of the bilayer nickelates in the present study. Furthermore, we find that the main
features of the MEs are very robust against doping. They persist in the wide hole- or
electron-doping regime around the filling of n = 3.0. However, in the heavily electrondoped
regime, the behaviors of the MEs change qualitatively due to the occurrence of
a Lifshitz transition. With the absence of the hole γ pocket, for n = 4.0, there will
exist nearly perfect nesting between the electron α and the hole β pockets guaranteed
by the Luttinger theorem and the Fermi surface topology. As a result, a spin-densitywave
(SDW) phase was theoretically predicted to order around (π, π, π) near n = 4.0,
in contrast with the parental compound which orders at (π/2, π/2, π) under ambient
pressure. We expect that the doping-temperature phase diagram of the pressurized
La3Ni2O7 will be explored in the near future which is helpful to unravel the intricate
relation between the magnetic order and superconductivity.

Ultrafast optical induction of magnetic order at a quantum critical point

Time-resolved ultrafast spectroscopy has emerged as a promising tool to dynamically induce and manipulate non-trivial electronic states of matter out-of-equilibrium. Here we theoretically investigate light pulse driven dynamics in a Kondo lattice system close to quantum criticality. Based on a time-dependent auxiliary fermion mean-field calculation we show that light can dehybridize the local Kondo screening and induce oscillating magnetic order out of a previously paramagnetic state. Depending on the laser pulse field amplitude and frequency the Kondo singlet can be completely deconfined, inducing a dynamic Lifshitz transition that changes the Fermi surface topology. These phenomena can be identified in harmonic generation and time-resolved angle-resolved photoemission spectroscopy spectra. Our results shed new light on non-equilibrium states in heavy fermion systems.

Topological Fermiology of gate-tunable Rashba electron gases.

By introducing first-order quantum phases as topological invariants, recent symmetry analysis-based theories have reinvigorated magnetic quantum oscillations as a versatile quantum probe for unfolding the Fermi surface topology along with the geometry information, i.e., topo-Fermiology. Here, we demonstrate the comprehensive topo-Fermiology of high-mobility Rashba two-dimensional electron gases with ultragate tunability of spin-orbit coupling parameter in few-layer black arsenic. The remarkable consistencies with the key theoretical predictions of period doubling in quantum oscillations, gate-tunable aperiodic beating patterns, and the symmetry-enforced Landau level crossing phenomena controlled by the competition between Rashba coupling and the Zeeman interaction, which ultimately manifests as all odd-filling factor integer quantum Hall effect with superb sensitivity to quantum phases, establish topo-Fermiology as an indispensable methodology for studying topological quantum matters.

The Superconducting Mechanism in BiS2-Based Superconductors: A Comprehensive Review with Focus on Point-Contact Spectroscopy.

The family of BiS2-based superconductors has attracted considerable attention since their discovery in 2012 due to the unique structural and electronic properties of these materials. Several experimental and theoretical studies have been performed to explore the basic properties and the underlying mechanism for superconductivity. In this review, we discuss the current understanding of pairing symmetry in BiS2-based superconductors and particularly the role of point-contact spectroscopy in unravelling the mechanism underlying the superconducting state. We also review experimental results obtained with different techniques including angle-resolved photoemission spectroscopy, scanning tunnelling spectroscopy, specific heat measurements, and nuclear magnetic resonance spectroscopy. The integration of experimental results and theoretical predictions sheds light on the complex interplay between electronic correlations, spin fluctuations, and Fermi surface topology in determining the coupling mechanism. Finally, we highlight recent advances and future directions in the field of BiS2-based superconductors, underlining the potential technological applications.

Effect of electrostatic confinement on the dome-shaped superconducting phase diagram at the LaAlO3/SrTiO3 interface

The two-dimensional electron gas (2DEG) at the LaAlO\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_3$$\\end{document}/SrTiO\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_3$$\\end{document} (LAO/STO) interface exhibits gate-tunable superconductivity with a dome-like shape of critical temperature as a function of electron concentration. This behavior has not been unambiguously explained yet. Here, we develop a microscopic model based on the Schrödinger–Poisson approach to determine the electronic structure of the LAO/STO 2DEG, which we then apply to study the principal characteristics of the superconducting phase within the real-space pairing mean-field approach. For the electron concentrations reported in the experiment, we successfully reproduce the dome-like shape of the superconducting gap. According to our analysis such behavior results from the interplay between the Fermi surface topology and the gap symmetry, with the dominant extended s-wave contribution. Similarly as in the experimental report, we observe a bifurcation effect in the superconducting gap dependence on the electron density when the 2DEG is electrostatically doped either with the top gate or the bottom gate. Our findings explains the dome-shaped phase diagram of the considered heterostucture with good agreement with the experimental data which, in turn, strongly suggest the appearance of the extended s-wave symmetry of the gap in 2DEG at the LAO/STO interface.

Third-order anomalous Hall response to the Fermi-surface topology in magnetic materials

Third-order anomalous Hall response to the Fermi-surface topology in magnetic materials

Controlling the Intrinsic Charge Carrier Properties of Two-Dimensional Monochalcogenides (GeSe).

Strong anisotropy exhibited by materials, particularly in their low-dimensional forms, is a highly intriguing characteristic. In this study, we investigate the effects of geometrical potential and thermodynamics on the electronic properties of monolayer monochalcogenide charge carriers. First, the geometrical potential is introduced in a monolayer structure. We discuss the Fermi surface topology of materials and the effects of the geometrical potential on the low energy bands of 2D group-IV monochalcogenides around the Γ-point. Then, the temperature dependence of the carrier mobility of the monolayer is discussed along with predictions for its potential applications as nanomaterials.

Visualizing the electronic structure of kagome magnet LuMn6Sn6 by angle-resolved photoemission spectroscopy

Abstract Searching for the dispersionless flat band (FB) in quantum materials, especially in topological systems, becomes an interesting topic. The kagome lattice is an ideal platform for such exploration because the FB can be naturally induced by the underlying destructive interference. Nevertheless, the magnetic kagome system that hosts the FB close to the Fermi level (E F) is exceptionally rare. Here, we study the electronic structure of a kagome magnet LuMn6Sn6 by combining angle-resolved photoemission spectroscopy and density functional theory calculations. The observed Fermi-surface topology and overall band dispersions are similar to previous studies of the XMn6Sn6 (X = Dy, Tb, Gd, Y) family of compounds. We clearly observe two kagome-derived FBs extending through the entire Brillouin zone, and one of them is located just below E F. The photon-energy-dependent measurements reveal that these FBs are nearly dispersionless along the kz direction as well, supporting the quasi-two-dimensional character of such FBs. Our results complement the XMn6Sn6 family and demonstrate the robustness of the FB features across this family.

Intercalating Architecture for the Design of Charge Density Wave in Metallic MA2Z4 Materials.

We present a novel approach to induce charge density waves (CDWs) in metallic MA2Z4 materials, resembling the behavior observed in transition metal dichalcogenides (TMDCs). This method leverages the intercalating architecture to maintain the same crystal field and Fermi surface topologies. Our investigation reveals that CDW instability in these materials arises from electron-phonon coupling (EPC) between the d band and longitudinal acoustic (LA) phonons, mirroring TMDC's behavior. By combining α-MA2Z4 with 1H-MX2 materials in a predictive CDW phase diagram using critical EPC constants, we demonstrate the feasibility of extending CDW across material families with comparable crystal fields and reveal the crucial role in CDW instability of the competition between ionic charge transfer and electron correlation. We further uncover a strain-induced Mott transition in β2-NbGe2N4 monolayer featuring star-of-David patterns. This work highlights the potential of intercalating architecture to engineer CDW materials, expanding our understanding of CDW instability and correlation physics.

The de Haas–van Alphen quantum oscillations in the kagome metal RbTi3Bi5

Abstract The kagome system has attracted great interest in condensed matter physics due to its unique structure that can host various exotic states such as superconductivity (SC), charge density waves (CDWs) and nontrivial topological states. The topological semimetal RbTi3Bi5 consisting of a Ti kagome layer shares a similar crystal structure to the topological correlated materials AV3Sb5 (A = K, Rb, Cs) but without the absence of CDW and SC. Systematic de Haas–van Alphen oscillation measurements are performed on single crystals of RbTi3Bi5 to pursue nontrivial topological physics and exotic states. Combining this with theoretical calculations, the detailed Fermi surface topology and band structure are investigated. A two-dimensional Fermi pocket β is revealed with a light effective mass, consistent with the semimetal predictions. The Landau fan diagram of RbTi3Bi5 reveals a zero Berry phase for the β oscillation in contrast to that of CsTi3Bi5. These results suggest that kagome RbTi3Bi5 is a good candidate for exploring nontrivial topological exotic states and topological correlated physics.

Hole-Carrier-Dominant Transport in 2D Single-Crystal Copper.

In 2D noble metals like copper, the carrier scattering at grain boundaries has obscured the intrinsic nature of electronic transport. However, it is demonstrated that the intrinsic nature of transport by hole carriers in 2D copper can be revealed by growing thin films without grain boundaries. As even a slight deviation from the twin boundary is perceived as grain boundaries by electrons, it is only through the thorough elimination of grain boundaries that the hidden hole-like attribute of 2D single-crystal copper can be unmasked. Two types of Fermi surfaces, a large hexagonal Fermi surface centered at the zone center and the triangular Fermi surface around the zone corner, tightly matching to the calculated Fermi surface topology, confirmed by angle-resolved photoemission spectroscopy (ARPES) measurements and vivid nonlinear Hall effects of the 2D single-crystal copper account for the presence of hole carriers experimentally. This breakthrough suggests the potential to manipulate the majority carrier polarity in metals by means of grain boundary engineering in a 2D geometry.

Quenched Pair Breaking by Interlayer Correlations as a Key to Superconductivity in La_{3}Ni_{2}O_{7}.

The recent discovery of superconductivity in La_{3}Ni_{2}O_{7} with T_{c}≃80 K under high pressure opens up a new route to high-T_{c} superconductivity. This material realizes a bilayer square lattice model featuring a strong interlayer hybridization unlike many unconventional superconductors. A key question in this regard concerns how electronic correlations driven by the interlayer hybridization affect the low-energy electronic structure and the concomitant superconductivity. Here, we demonstrate using a cluster dynamical mean-field theory that the interlayer electronic correlations (IECs) induce a Lifshitz transition resulting in a change of Fermi surface topology. By solving an appropriate gap equation, we further show that the leading pairing instability, s± wave, is enhanced by the IECs. The underlying mechanism is the quenching of a strong ferromagnetic channel, resulting from the Lifshitz transition driven by the IECs. Based on this picture, we provide a possible reason of why superconductivity emerges only under high pressure.

High-TC superconductivity in La3Ni2O7 based on the bilayer two-orbital t-J model

The recently discovered high-Tc superconductor La3Ni2O7 has sparked renewed interest in unconventional superconductivity. Here we study superconductivity in pressurized La3Ni2O7 based on a bilayer two-orbital t−J model, using the renormalized mean-field theory. Our results reveal a robust s±-wave pairing driven by the inter-layer dz2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${d}_{{z}^{2}}$$\\end{document} magnetic coupling, which exhibits a transition temperature within the same order of magnitude as the experimentally observed Tc ~ 80 K. We establish a comprehensive superconducting phase diagram in the doping plane. Notably, the La3Ni2O7 under pressure is found to be situated roughly in the optimal doping regime of the phase diagram. When the dx2−y2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${d}_{{x}^{2}-{y}^{2}}$$\\end{document} orbital becomes close to half-filling, d-wave and d + is pairing can emerge from the system. We discuss the interplay between Fermi surface topology and different pairing symmetries. The stability of the s±-wave pairing against Hund’s coupling and other magnetic exchange couplings is discussed.

Electronic structure of noncentrosymmetric B20 compound HfSn and tuning of multifold band-crossing points

We present a detailed theoretical study of the electronic structure of hafnium tin HfSn crystallizing in a B20 structure, renowned for the diversity of physical and peculiar topological properties. The chiral crystal structure of these materials protects multifold band crossings located at high-symmetry points. We employ density functional methods to reveal basic features of the band structure and Fermi surface topology of HfSn, on top of which a tight-binding model is built. The compound exhibits a fourfold band crossing pinned at the Γ point. We investigate routes that can shift such crossings towards the Fermi level, offering a way to possibly tune the compound's properties. Specifically, we show that the energy position of the fourfold crossing can be easily manipulated via external perturbations such as strain and pressure. Considering that this point carries a topological charge larger than 1, such tuning is of great importance. We anticipate that the approach presented in the current study can be utilized to investigate symmetry-protected crossings in a wide class of materials. Published by the American Physical Society 2024

Lifshitz Transition in a Single-Atom-Thick GdxYb1-xPb3 Kagome Compound on Si(111).

Lanthanide (Ln) elements Gd and Yb alloyed with a Pb monolayer on the Si(111) substrate form LnPb3 compounds having the same crystal structure. They comprise a single-atom-thick Pb layer arranged in a slightly distorted kagome lattice with Ln atoms filling the hexagonal voids. They have similar electronic band structures except for the Fermi level position, which varies between the divalent Yb- and trivalent Gd-containing compounds by ∼0.47 eV. The ability to create a 2D solid solution with the unified continuous Pb layer and hexagonal voids randomly filled with either Gd or Yb atoms allows precise control of the Fermi level position. Small alteration of the Fermi level triggers drastic changes in the Fermi surface topology due to the Lifshitz transition, hence in the physical properties. In particular, the sheet resistance of the GdxYb1-xPb3/Si(111) system can be controllably varied over an order of magnitude range.

Lifshitz transition enabling superconducting dome around a charge-order critical point.

Superconductivity often emerges as a dome around a quantum critical point (QCP) where long-range order is suppressed to zero temperature, mostly in magnetically ordered materials. However, the emergence of superconductivity at charge-order QCPs remains shrouded in mystery, despite its relevance to high-temperature superconductors and other exotic phases of matter. Here, we present resistance measurements proving that a dome of superconductivity surrounds the putative charge-density-wave QCP in pristine samples of titanium diselenide tuned with hydrostatic pressure. In addition, our quantum oscillation measurements combined with electronic structure calculations show that superconductivity sets in precisely when large electron and hole pockets suddenly appear through an abrupt change of the Fermi surface topology, also known as a Lifshitz transition. Combined with the known repulsive interaction, this suggests that unconventional s± superconductivity is mediated by charge-density-wave fluctuations in titanium diselenide. These results highlight the importance of the electronic ground state and charge fluctuations in enabling unconventional superconductivity.

Ab-initio insights into the mechanical, phonon, bonding, electronic, optical and thermal properties of hexagonal W2N3 for prospective applications

We thoroughly investigated the structural, mechanical, electronic, vibrational, optical, thermodynamic, and a number of thermophysical properties of W2N3 compound through first-principles calculations using the DFT based formalism. The calculated structural parameters show very good agreement with the available theoretical and experimental results. The mechanical and dynamical stabilities of this compound have been investigated theoretically from the elastic constants and phonon dispersion curves. The Pugh's and Poisson's ratios of W2N3 are located quite close to the brittle/ductile borderline. W2N3 is elastically anisotropic. The calculated electronic band structure and density of states reveal that W2N3 is conducting in nature. The Fermi surface topology has also been explored. The analysis of charge density distribution map shows that W atoms have comparatively high electron density around compared to the N atoms. Presence of covalent bondings between W–N, W–W, and N–N atoms are anticipated. High melting temperature and high phonon thermal conductivity of W2N3 imply that the compound has potential to be used as a heat sink system. The optical characteristics show anisotropy. The compound can be used in optoelectronic devices due to its high absorption coefficient and low reflectivity in the visible to ultraviolet spectrum. Furthermore, the quasi-harmonic Debye model is used to examine temperature and pressure dependent thermal characteristics of W2N3 for the first time.

Cuprate-like electronic structures in infinite-layer nickelates with substantial hole dopings.

Superconducting infinite-layer (IL) nickelates offer a new platform for investigating the long-standing problem of high-temperature superconductivity. Many models were proposed to understand the superconducting mechanism of nickelates based on the calculated electronic structure, and the multiple Fermi surfaces and multiple orbitals involved create complications and controversial conclusions. Over the past five years, the lack of direct measurements of the electronic structure has hindered the understanding of nickelate superconductors. Here we fill this gap by directly resolving the electronic structures of the parent compound LaNiO2 and superconducting La0.8Ca0.2NiO2 using angle-resolved photoemission spectroscopy. We find that their Fermi surfaces consist of a quasi-2D hole pocket and a 3D electron pocket at the Brillouin zone corner, whose volumes change upon Ca doping. The Fermi surface topology and band dispersion of the hole pocket closely resemble those observed in hole-doped cuprates. However, the cuprate-like band exhibits significantly higher hole doping in superconducting La0.8Ca0.2NiO2 compared to superconducting cuprates, highlighting the disparities in the electronic states of the superconducting phase. Our observations highlight the novel aspects of the IL nickelates, and pave the way toward the microscopic understanding of the IL nickelate family and its superconductivity.

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.

Revealing the temperature-driven Lifshitz transition in p-type Mg3Sb2-based thermoelectric materials

The manipulation of native atomic defects and their thermal excitations plays vital roles in the thermoelectric performance of Mg3Sb2-based materials. While native defects manipulation has been intensively studied in p-type Mg3Sb2, there exists interesting unsolved issue regarding the abnormal semiconducting electrical behavior in most of samples. In this work, high quality Mg3Sb2 and Mg3Bi2 (00l) films are fabricated by molecular beam epitaxy technique, while variable temperature angle-resolved photoemission spectroscopy and scanning tunneling spectroscopy measurements are utilized for resolving the aforementioned issue. The thermal excitation of Mg interstitials (the electron donor) results in an obvious downshift of valence bands with rising temperature in both the p-type Mg3Sb2 and Mg3Bi2. Meanwhile, the interesting temperature-driven Lifshitz transition is discovered in the p-type Mg3Sb2, as indicated by the change of Fermi surface topology. Above the Lifshitz transition temperature, the Fermi level of p-type Mg3Sb2 will enter the bandgap, which leads to the abnormal semiconducting electrical behavior. This work discloses the excitation of native defects and temperature-driven Lifshitz transition, which are the main causes for the anomalies in electrical transport of p-type Mg3Sb2-based materials, and also provides valuable insights for further improving their thermoelectric performance.