Change In Fermi-surface Topology Research Articles

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.

Effect of Fermi surface topology change on the Kagome superconductor CeRu2 under pressure

The cubic Laves phase compound CeRu2 with a Kagome substructure of Ru has been investigated to understand myriad fascinating phenomena resulting from competition among its various physical and geometric features. Such phenomena include flat bands, van Hove singularities, Dirac cones, reentrant superconductivity, magnetism, the Fulde–Ferrell–Larkin–Ovchinnikov state, valence fluctuations, time-irreversible anisotropic s-state superconductivity, etc. Extensive studies have thus been carried out since 1958 when the highly unusual coexistence of superconductivity and ferromagnetism was proposed for the mixed compounds (Ce,Gd)Ru2. Activity has accelerated in recent years due to increasing interest in topological states in superconductors. However, there has been little investigation of the mutual influence of these fascinating states. Therefore, we systematically investigated the superconductivity and possible Fermi surface topological change in CeRu2via magnetic, resistivity, and structural measurements under pressure up to ∼168 GPa. An unusual phase diagram that suggests an intriguing interplay between the compound's superconducting order and Fermi surface topological order has been constructed. A resurgence in its superconducting transition temperature was observed above 28 GPa. Our experiments have identified a structural transition above 76 GPa and a few tantalizing phase transitions driven by high pressure. Our high-pressure results further suggest that superconductivity and Fermi surface topology in CeRu2 are strongly intertwined.

Hund's coupling and spin-orbit interaction in the three-band Hubbard model: Anomalous mass renormalization in Sr2RuO4

We study electronic correlation effects in the three-band Hubbard model in presence of Hund's and spin-orbit couplings using slave-spin mean-field theory. We consider three different regimes of hopping parameter values for the model on a square lattice. For orbital diagonal and isotropic hopping, we show that spin-orbit coupling (SOC), in general, enhances electronic correlations via the reduction of orbital degeneracy. In presence of Hund's coupling $J$, SOC tends to oppose the effect of $J$ on electronic correlations. Considering symmetry allowed anisotropic hopping, we find that the quasiparticle weights become orbital selective in presence of interaction. The effect of $J$ is particularly interesting for the band filling of two particles per site. Here, the Janus-faced effect of $J$ on correlation is obtained only in the narrower band, whereas electronic correlation in the wider band get reduced by $J$ for all values of Hubbard repulsion $U$. For model parameters corresponding to ${\mathrm{Sr}}_{2}{\mathrm{RuO}}_{4}$, interestingly, we find that the mass renormalizations in the bands become anomalous in presence of strong $U$ and $J$. The effective mass enhancement in the wider band becomes greater compared to that in the narrower band. We show that it originates in the peculiar electronic band structure of ${\mathrm{Sr}}_{2}{\mathrm{RuO}}_{4}$, in which the spinon Fermi surface topology changes in a particular way in the presence of interactions.

Ferromagnetic and metamagnetic transitions in itinerant electron systems: a microscopic study

We perform a microscopic study of itinerant ferromagnetic systems. We reveal a very rich phase diagram in the three-dimensional space spanned by the chemical potential, a magnetic field, and temperature beyond the Landau theory analyzed so far. Besides a generic wing structure near a tricritical point upon introducing the magnetic field, we find that an additional wing can be generated close to a quantum critical end point (QCEP) and also even from deeply inside the ferromagnetic phase. A tilting of the wing controls the entropy jump associated with the metamagnetic transition. Ferromagnetic and metamagnetic transitions are usually accompanied by a Lifshitz transition at low temperatures, i.e. a change of Fermi surface topology including the disappearance of the Fermi surface. In particular, the Fermi surface of either spin band vanishes at the QCEP. These rich phase diagrams are understood in terms of the density of states and the breaking of particle-hole symmetry in the presence of a next nearest-neighbor-hopping integral tʹ, which is expected in actual materials. The obtained phase diagrams are discussed in a possible connection to itinerant ferromagnetic systems such as UGe2, UCoAl, ZrZn2, and others including materials exhibiting the magnetocaloric effect.

Pressure evolution of electronic and structural properties in transition metal dichalcogenide 1T-Co1.06Te2

Two-dimensional transition metal dichalcogenides (TMDs) are important materials for promising electronic devices because they usually exhibit excellent and highly tunable electronic properties. Here, we report on the pressure-driven electronic phase transition in a TMD 1T-Co1.06Te2. High-pressure transport measurements reveal a sign reversal of the Hall coefficients at a critical point of P C ∼ 32 GPa, evidencing a transition from hole band(s) dominated transport into one that is dominated by electron band(s). Synchrotron x-ray diffraction experiments demonstrate that no structural phase transition occurs below 46.3 GPa, indicating an electronic origin of the transition. Moreover, a kink anomaly of the lattice constant ratio c/a is also observed at P = P C. These results might indicate a Lifshitz transition which refers to a change of Fermi surface topology in absence of structural transition.

Unraveling 5f correlated electronic states in paramagnetic PuSn3

Plutonium-based compounds establish an ideal platform for exploring the interplay between long-standing itinerant-localized 5f states and strongly correlated electronic states. In this paper, we exhaustively investigate the 5f correlated electronic states of PuSn3 dependence on temperature by means of a combination of the density functional theory and the embedded dynamical mean-field theory. It is found that the spectral weight of narrow 5f band grows significantly and remarkable quasiparticle multiplets appear around the Fermi level at low temperature. A striking c–f hybridization and prominent valence state fluctuations indicate the advent of coherence and itinerancy of 5f states. It is predicted that a 5f localized to itinerant crossover is induced by temperature accompanied by the change in Fermi surface topology. Therefore itinerant 5f states are inclined to take in active chemical bonding, suppressing the formation of local magnetic moment of Pu atoms, which partly elucidates the intrinsic feature of paramagnetic PuSn3. Furthermore, the 5f electronic correlations are orbital selective, which manifested themselves in differentiated band renormalizations and electron effective masses. Consequently, the convincing results remain crucial to our understanding of plutonium-based compounds and promote ongoing research.

Magnetotransport in overdoped La2−xSrxCuO4 : Fermi liquid approach

Recently, several experiments on La$_{2-x}$Sr$_x$CuO$_4$ (LSCO) challenged the Fermi liquid picture for overdoped cuprates, and stimulated intensive debates [1]. In this work, we study the magnetotransport phenomena in such systems based on the Fermi liquid assumption. The Hall coefficient $R_H$ and magnetoresistivity $\rho_{xx}$ are investigated near the van Hove singularity $x_{\tiny\text{VHS}}\approx0.2$ across which the Fermi surface topology changes from hole- to electron-like. Our main findings are: (1) $R_H$ depends on the magnetic field $B$ and drops from positive to negative values with increasing $B$ in the doping regime $x_{\tiny\text{VHS}}<x\lesssim0.3$; (2) $\rho_{xx}$ grows up as $B^2$ at small $B$ and saturates at large $B$, while in the transition regime a "nearly linear" behavior shows up. Our results can be further tested by future magnetotransport experiments in the overdoped LSCO.

Signatures of Fermi surface topology change in the nodal-line semimetal ZrSiSe1−xTex

The topological nodal-line semimetal (TNLS) $\mathrm{ZrSi}M$ $(M=\mathrm{S}, \mathrm{Se}, \mathrm{Te})$ is a promising platform to study the TNLS phase by tuning chalcogens. In this work, we study the evolution of the Fermi surface (FS) by tuning the Se/Te ratio in ${\mathrm{ZrSiSe}}_{1\ensuremath{-}x}{\mathrm{Te}}_{x}$ compounds. Transport properties and magnetometry results present signatures of Fermi surface topology change by the sudden changes in symmetry and carrier densities, as well as singularity of FSs at the critical chemical potentials. A $2\frac{1}{2}$-order Lifshitz transition occurs when 0.20 $\ensuremath{\le}\phantom{\rule{4pt}{0ex}}x\phantom{\rule{4pt}{0ex}}\ensuremath{\le}$ 0.33. Another $3\frac{1}{2}$-order electron topological transition is revealed by a large diamagnetic anomaly of susceptibility at $x\phantom{\rule{4pt}{0ex}}\ensuremath{\sim}$ 0.80. In combination with first-principles calculations, this study reveals the vital roles of spin-orbit coupling, charge transfer, and shifts of the chemical potential in the evolution of FSs in this system. Our results demonstrate how the FSs evolve in ${\mathrm{ZrSiSe}}_{1\ensuremath{-}x}{\mathrm{Te}}_{x}$ compounds, providing fundamental clues for designing topological state switchable devices.

Charge density waves in cuprate superconductors beyond the critical doping

The unconventional normal-state properties of the cuprates are often discussed in terms of emergent electronic order that onsets below a putative critical doping of xc ≈ 0.19. Charge density wave (CDW) correlations represent one such order; however, experimental evidence for such order generally spans a limited range of doping that falls short of the critical value xc, leading to questions regarding its essential relevance. Here, we use X-ray diffraction to demonstrate that CDW correlations in La2−xSrxCuO4 persist up to a doping of at least x = 0.21. The correlations show strong changes through the superconducting transition, but no obvious discontinuity through xc ≈ 0.19, despite changes in Fermi surface topology and electronic transport at this doping. These results demonstrate the interaction between CDWs and superconductivity even in overdoped cuprates and prompt a reconsideration of the role of CDW correlations in the high-temperature cuprate phase diagram.

Dynamical polarization and plasmons in noncentrosymmetric metals

We study the dynamical polarization function and plasmon modes for spin-orbit coupled noncentrosymmetric metals (NCMs). These systems have different Fermi surface topology for Fermi energies above and below the spin degenerate point which is also known as the band touching point (BTP). We calculate the exact dynamical polarization function numerically and also provide its analytical expression in the long wavelength limit. We obtain the plasmon dispersion within the framework of random phase approximation. In NCMs, there is a finite energy gap in between intra and interband particle hole continuum (PHC) for vanishing excitation wavevector. In the long wavelength limit, the width of interband PHC behaves differently for Fermi energies below and above the BTP as a clear signature of the Fermi surface topology change. We find a single undamped optical plasmon mode lying in between the intra and interband PHC for Fermi energies above and below the BTP. The plasmon mode below the BTP has smaller velocity than that of above the BTP. It is interesting to find that as we tune the Fermi energy around the BTP, the plasmon mode becomes damped within a range of e-e interaction strength. For Fermi energies above and below the BTP, we also obtain an approximate analytical result of plasma frequency and plasmon dispersion which match well with their numerical counterparts in the long wavelength limit. The plasmon dispersion is $\propto q^2$ with $q$ being the wave vector for plasmon excitation in the long wavelength limit. We find that varying the carrier density with fixed e-e interaction strength or vice versa does not change the number of undamped plasmon mode, although damped plasmon modes can be more in number for some values of these parameters. We demonstrate our results by calculating the loss function and optical conductivity which can be measured in experiments.

Combined Minivalley and Layer Control in Twisted Double Bilayer Graphene.

Control over minivalley polarization and interlayer coupling is demonstrated in double bilayer graphene twisted with an angle of 2.37°. This intermediate angle is small enough for the minibands to form and large enough such that the charge carrier gases in the layers can be tuned independently. Using a dual-gated geometry we identify and control all possible combinations of minivalley polarization via the population of the two bilayers. An applied displacement field opens a band gap in either of the two bilayers, allowing us to even obtain full minivalley polarization. In addition, the carriers, formerly separated by their minivalley character, are mixed by tuning through a Lifshitz transition, where the Fermi surface topology changes. The high degree of control over the minivalley character of the bulk charge transport in twisted double bilayer graphene offers new opportunities for realizing valleytronics devices such as valley valves, filters, and logic gates.

Controlling a Van Hove singularity and Fermi surface topology at a complex oxide heterostructure interface

The emergence of saddle-point Van Hove singularities (VHSs) in the density of states, accompanied by a change in Fermi surface topology, Lifshitz transition, constitutes an ideal ground for the emergence of different electronic phenomena, such as superconductivity, pseudo-gap, magnetism, and density waves. However, in most materials the Fermi level, {E}_{{rm{F}}}, is too far from the VHS where the change of electronic topology takes place, making it difficult to reach with standard chemical doping or gating techniques. Here, we demonstrate that this scenario can be realized at the interface between a Mott insulator and a band insulator as a result of quantum confinement and correlation enhancement, and easily tuned by fine control of layer thickness and orbital occupancy. These results provide a tunable pathway for Fermi surface topology and VHS engineering of electronic phases.

Angle-dependent magnetoresistance and its implications for Lifshitz transition in W2As3

Lifshitz transition represents a sudden reconstruction of Fermi surface structure, giving rise to anomalies in electronic properties of materials. Such a transition does not necessarily rely on symmetry-breaking and thus is topological. It holds a key to understand the origin of many exotic quantum phenomena, for example, the mechanism of extremely large magnetoresistance (MR) in topological Dirac/Weyl semimetals. Here, we report studies of the angle-dependent MR (ADMR) and the thermoelectric effect in W2As3 single crystal. The compound shows a large unsaturated MR (of about 7000% at 4.2 K and 53 T). The most striking finding is that the ADMR significantly deforms from the horizontal dumbbell-like shape above 40 K to the vertical lotus-like pattern below 30 K. The window of 30–40 K also corresponds substantial changes in Hall effect, thermopower and Nernst coefficient, implying an abrupt change of Fermi surface topology. Such a temperature-induced Lifshitz transition results in a compensation of electron-hole transport and the large MR as well. We thus suggest that the similar method can be applicable in detecting a Fermi-surface change of a variety of quantum states when a direct Fermi-surface measurement is not possible.

Thermoelectric and optical probes for a Fermi surface topology change in noncentrosymmetric metals

Noncentrosymmetric metals such as ${\mathrm{Li}}_{2}{({\mathrm{Pd}}_{1\ensuremath{-}x}{\mathrm{Pt}}_{x})}_{3}\mathrm{B}$ have different Fermi surface topology below and above the band touching point where spin-degeneracy is not lifted by the spin-orbit coupling. We investigate thermoelectric and optical response as probes for this Fermi surface topology change. We show that the chemical potential displays a dimensional crossover from three-dimensional to one-dimensional characteristics as the descending Fermi energy crosses the band touching point. This dimensional crossover is due to the existence of different Fermi surface topology above and below the band touching point. We obtain an exact expression of relaxation time due to short-range scatterer by solving Boltzmann transport equations self-consistently. The thermoelctric power and figure of merit are significantly enhanced as the Fermi energy goes below the band touching point owing to the underlying one-dimensional-like nature of noncentrosymmteric bulk metals. The value of thermoelectric figure of merit goes beyond two as the Fermi energy approaches to the van Hove singularity for lower spin-orbit coupling. Similarly, the studies of the zero-frequency and finite-frequency optical conductivities in the zero-momentum limit reflect the nature of topological change of the Fermi surface. The Hall coefficient and optical absorption width exhibit distinct signatures in response to the changes in Fermi surface topology.

Large Enhancement of Thermoelectric Efficiency Due to a Pressure-Induced Lifshitz Transition in SnSe.

The Lifshitz transition, a change in Fermi surface topology, is likely to greatly influence exotic correlated phenomena in solids, such as high-temperature superconductivity and complex magnetism. However, since the observation of Fermi surfaces is generally difficult in the strongly correlated systems, a direct link between the Lifshitz transition and quantum phenomena has been elusive so far. Here, we report a marked impact of the pressure-induced Lifshitz transition on thermoelectric performance for SnSe, a promising thermoelectric material without a strong electron correlation. By applying pressure up to 1.6GPa, we have observed a large enhancement of the thermoelectric power factor by more than 100% over a wide temperature range (10-300K). Furthermore, the high carrier mobility enables the detection of quantum oscillations of resistivity, revealing the emergence of new Fermi pockets at ∼0.86 GPa. The observed thermoelectric properties linked to the multivalley band structure are quantitatively reproduced by first-principles calculations, providing novel insight into designing the SnSe-related materials for potential valleytronic as well as thermoelectric applications.

Emergent Dirac Gullies and Gully-Symmetry-Breaking Quantum Hall States in ABA Trilayer Graphene.

We report on quantum capacitance measurements of high quality, graphite and hexagonal boron nitride encapsulated Bernal stacked trilayer graphene devices. At zero applied magnetic field, we observe a number of electron density- and electrical displacement-tuned features in the electronic compressibility associated with changes in Fermi surface topology. At a high displacement field and low density, strong trigonal warping gives rise to three new emergent Dirac cones in each valley, which we term "gullies." The gullies are centered around the corners of a hexagonal Brillouin zone and related by threefold rotation symmetry. At low magnetic fields of B=1.25 T, the gullies manifest as a change in the degeneracy of the Landau levels from two to three. Weak incompressible states are also observed at integer filling within these triplet Landau levels, which a Hartree-Fock analysis indicates are associated with Coulomb-driven nematic phases that spontaneously break rotation symmetry.

Emergent Dirac carriers across a pressure-induced Lifshitz transition in black phosphorus

The phase diagrams of correlated systems like cuprates or pnictides high-temperature superconductors are characterized by a topological change of the Fermi surface under continuous variation of an external parameter, the so-called Lifshitz transition. However, the large number of low-temperature instabilities and the interplay of multiple energy scales complicate the study of this phenomenon. Here we first identify the optical signatures of a pressure-induced Lifshitz transition in a clean elemental system, black phosphorus. By applying external pressures above 1.5 GPa, we observe a change in the pressure dependence of the Drude plasma frequency due to the appearance of massless Dirac fermions. At higher pressures, optical signatures of two structural phase transitions are also identified. Our findings suggest that a key fingerprint of the Lifshitz transition in solid state systems, and in absence of structural phase transitions, is a discontinuity of the Drude plasma frequency due to the change of Fermi surface topology.

Pseudogap and Fermi-Surface Topology in the Two-Dimensional Hubbard Model

One of the distinctive features of hole-doped cuprate superconductors is the onset of a `pseudogap' below a temperature $T^*$. Recent experiments suggest that there may be a connection between the existence of the pseudogap and the topology of the Fermi surface. Here, we address this issue by studying the two-dimensional Hubbard model with two distinct numerical methods. We find that the pseudogap only exists when the Fermi surface is hole-like and that, for a broad range of parameters, its opening is concomitant with a Fermi surface topology change from electron- to hole-like. We identify a common link between these observations: the pole-like feature of the electronic self-energy associated with the formation of the pseudogap is found to also control the degree of particle-hole asymmetry, and hence the Fermi surface topology transition. We interpret our results in the framework of an SU(2) gauge theory of fluctuating antiferromagnetism. We show that a mean-field treatment of this theory in a metallic state with U(1) topological order provides an explanation of this pole-like feature, and a good description of our numerical results. We discuss the relevance of our results to experiments on cuprates.

Electronic Topological Transitions in CuNiMnAl and CuNiMnSn under pressure from first principles study

A detailed study on quaternary ordered full Heusler alloys CuNiMnAl and CuNiMnSn at ambient and under different compressions is presented using first principles electronic structure calculations. Both the compounds are found to possess ferromagnetic nature at ambient with magnetic moment of Mn being 3.14 μB and 3.35 μB respectively in CuNiMnAl and CuNiMnSn. The total magnetic moment for both the compounds is found to decrease under compression. Fermi surface (FS) topology change is observed in both compounds under pressure at V/V0 = 0.90, further leading to Electronic Topological Transitions (ETTs) and is evidenced by the anomalies visualized in density of states and elastic constants under compression.

Enhanced superconductivity in surface-electron-doped iron pnictide Ba(Fe1.94Co0.06)2As2.

The superconducting transition temperature (TC) in a FeSe monolayer on SrTiO3 is enhanced up to 100 K (refs,,,). High TC is also found in bulk iron chalcogenides with similar electronic structure to that of monolayer FeSe, which suggests that higher TC may be achieved through electron doping, pushing the Fermi surface (FS) topology towards leaving only electron pockets. Such an observation, however, has been limited to chalcogenides, and is in contrast to the iron pnictides, for which the maximum TC is achieved with both hole and electron pockets forming considerable FS nesting instability. Here, we report angle-resolved photoemission characterization revealing a monotonic increase of TC from 24 to 41.5 K upon surface doping on optimally doped Ba(Fe1-xCox)2As2. The doping changes the overall FS topology towards that of chalcogenides through a rigid downward band shift. Our findings suggest that higher electron doping and concomitant changes in FS topology are favourable conditions for the superconductivity, not only for iron chalcogenides, but also for ironpnictides.