Van Hove Points Research Articles

Discovery of charge order above room-temperature in the prototypical kagome superconductor La(Ru1−xFex)3Si2

The kagome lattice is an intriguing and rich platform for discovering, tuning and understanding the diverse phases of quantum matter, crucial for advancing modern and future electronics. Despite considerable efforts, accessing correlated phases at room temperature has been challenging. Using single-crystal X-ray diffraction, we discovered charge order above room temperature in La(Ru1−xFex)3Si2 (x = 0, 0.01, 0.05), where charge order related to out-of-plane Ru atom displacements appears below TCO,I ≃ 400 K. The secondary charge ordered phase emerges below TCO,II ≃ 80–170 K. Furthermore, first principles calculations reveal both the kagome flat band and the van Hove point near the Fermi energy in LaRu3Si2, driven by Ru-dz2 orbitals. Our results identify LaRu3Si2 as the kagome superconductor with the highest known charge ordering temperature, offering a promising avenue for researching room temperature quantum phases and developing related technologies.

χ(2) and χ(3) enhancement by arylamine substituents in aromatic conjugated polyenyne polymers

In this work, we have determined the χ(1), χ(2), and χ(3) NLO properties of NH2substituted aromatic polyenynes in ortho, meta, and para positions. It is worth noting that Mednis-Genkin’s approximation takes into account the intraband contribution with a derivate of the dipole valence-conduction band moment transition, unlike, for example, Ward’s summation-over-sates (SOS) methodology, which considers the difference of these states. Indeed, we have selected these polymers because of the high asymmetry in their molecular wavefunction. In this way, the calculated χ(3) values of the para-NH2 substituted aromatic polyenyne with a higher degree of polymerization are near 1 X 10−7 esu. For its part, the ortho polymer has higher values, of the order of 1 X 10−6 esu, due to its high transition dipole moment. We have also found that the energy band distribution in the para position of these polymers produces van Hove points, which have a negligible proportion of the NLO properties, compared with singularity regions 1 and 2, which have a contribution of 100 %. These regions are due to the wavefunction coefficients’ first and second-order derivatives. Besides, without considering border effects nor correlation effects, and only the variation of excitation energy, we have calculated that the quaternary monomeric oligomers of these polymers have almost similar values of χ(2) and χ(3). Then, it implies building a methodology to synthesize the polymers to avoid canceling the NLO-χ(2) and -χ(3) values.

Chemical effect on the Van Hove singularity in superconducting kagome metal AV3Sb5 (A = K, Rb, and Cs).

To understand the alkali-metal-dependent material properties of recently discovered AV3Sb5 (A = K, Rb, and Cs), we conducted a detailed electronic structure analysis based on first-principles density functional theory calculations. Contrary to the case of A = K and Rb, the energetic positions of the low-lying Van Hove singularities are reversed in CsV3Sb5, and the characteristic higher-order Van Hove point gets closer to the Fermi level. We found that this notable difference can be attributed to the chemical effect, apart from structural differences. Due to their different orbital compositions, Van Hove points show qualitatively different responses to the structure changes. A previously unnoticed highest lying point can be lowered, locating close to or even below the other ones in response to a reasonable range of bi- and uni-axial strain. Our results can be useful in better understanding the material-dependent features reported in this family and in realizing experimental control of exotic quantum phases.

Criteria and analytical results for the pseudogap at the Van Hove point in two dimensions

Criteria and analytical results for the pseudogap at the Van Hove point in two dimensions

Unusual magnetotransport in twisted bilayer graphene from strain-induced open Fermi surfaces

Anisotropic hopping in a toy Hofstadter model was recently invoked to explain a rich and surprising Landau spectrum measured in twisted bilayer graphene away from the magic angle. Suspecting that such anisotropy could arise from unintended uniaxial strain, we extend the Bistritzer-MacDonald model to include uniaxial heterostrain and present a detailed analysis of its impact on band structure and magnetotransport. We find that such strain strongly influences band structure, shifting the three otherwise-degenerate van Hove points to different energies. Coupled to a Boltzmann magnetotransport calculation, this reproduces previously unexplained nonsaturating [Formula: see text] magnetoresistance over broad ranges of density near filling [Formula: see text] and predicts subtler features that had not been noticed in the experimental data. In contrast to these distinctive signatures in longitudinal resistivity, the Hall coefficient is barely influenced by strain, to the extent that it still shows a single sign change on each side of the charge neutrality point-surprisingly, this sign change no longer occurs at a van Hove point. The theory also predicts a marked rotation of the electrical transport principal axes as a function of filling even for fixed strain and for rigid bands. More careful examination of interaction-induced nematic order versus strain effects in twisted bilayer graphene could thus be in order.

The superconductivity of Sr2RuO4 under c-axis uniaxial stress

Applying in-plane uniaxial pressure to strongly correlated low-dimensional systems has been shown to tune the electronic structure dramatically. For example, the unconventional superconductor Sr2RuO4 can be tuned through a single Van Hove point, resulting in strong enhancement of both Tc and Hc2. Out-of-plane (c axis) uniaxial pressure is expected to tune the quasi-two-dimensional structure even more strongly, by pushing it towards two Van Hove points simultaneously. Here, we achieve a record uniaxial stress of 3.2 GPa along the c axis of Sr2RuO4. Hc2 increases, as expected for increasing density of states, but unexpectedly Tc falls. As a first attempt to explain this result, we present three-dimensional calculations in the weak interaction limit. We find that within the weak-coupling framework there is no single order parameter that can account for the contrasting effects of in-plane versus c-axis uniaxial stress, which makes this new result a strong constraint on theories of the superconductivity of Sr2RuO4.

Elastocaloric determination of the phase diagram of Sr2RuO4

One of the main developments in unconventional superconductivity in the past two decades has been the discovery that most unconventional superconductors form phase diagrams that also contain other strongly correlated states. Many systems of interest are therefore close to more than one instability, and tuning between the resultant ordered phases is the subject of intense research1. In recent years, uniaxial pressure applied using piezoelectric-based devices has been shown to be a particularly versatile new method of tuning2,3, leading to experiments that have advanced our understanding of the fascinating unconventional superconductor Sr2RuO4 (refs. 4–9). Here we map out its phase diagram using high-precision measurements of the elastocaloric effect in what we believe to be the first such study including both the normal and the superconducting states. We observe a strong entropy quench on entering the superconducting state, in excellent agreement with a model calculation for pairing at the Van Hove point, and obtain a quantitative estimate of the entropy change associated with entry to a magnetic state that is observed in proximity to the superconductivity. The phase diagram is intriguing both for its similarity to those seen in other families of unconventional superconductors and for extra features unique, so far, to Sr2RuO4.

Van Hove tuning of A V3Sb5 kagome metals under pressure and strain

From first-principles calculations, we investigate the structural and electronic properties of the kagome metals ${A\mathrm{V}}_{3}{\mathrm{Sb}}_{5}$ $(A=\mathrm{Cs}, \mathrm{K}, \mathrm{Rb})$ under isotropic and anisotropic pressure. Charge-ordering patterns are found to be unanimously suppressed, while there is a significant rearrangement of $p$-type and $m$-type Van Hove point energies with respect to the Fermi level. Already for moderate tensile strain along the V plane and compressive strain normal to the V layer, we find that a Van Hove point can be shifted to the Fermi energy. Such a mechanism provides an invaluable tuning knob to alter the correlation profile in the kagome metal, and suggests itself for further experimental investigation. It might allow us to reconcile possible multidome superconductivity in kagome metals not only from phonons but also from the viewpoint of unconventional pairing.

Interpreting angle-dependent magnetoresistance in layered materials: Application to cuprates

The evolution of the low temperature electronic structure of the cuprate metals from the overdoped to the underdoped side has recently been addressed through Angle-Dependant Magneto-Resistance (ADMR) experiments in La$_{1.6-x}$Nd$_{0.4}$Sr$_x$CuO$_4$. The results show a striking difference between hole dopings $p = 0.24$ and $p = 0.21$ which lie on either side of a putative quantum critical point at intermediate $p$. Motivated by this, we here study the theory of ADMR in correlated layered materials, paying special attention to the role of angle dependent quasiparticle weights $Z_{\mathbf{k}}$. Such a $Z_{\mathbf{k}}$ is expected to characterize a number of popular models of the cuprate materials, particularly when underdoped. Further, in the limit of weak interlayer hopping the quasiparticle weight will affect the $c$-axis transport measured in ADMR experiments. We show that proper inclusion of the quasiparticle weight does not support an interpretation of the data in terms of a $(\pi, \pi)$ spin density wave ordered state, in agreement with the lack of direct evidence for such order. We show that a simple model of Fermi surface reconfiguring across a van Hove point captures many of the striking differences seen between $p = 0.21$ and $p = 0.24$. We comment on why such a model may be appropriate for interpreting the ADMR data, despite having a large Fermi surface at $p = 0.21$, seemingly in contradiction with other evidence for a small Fermi surafce at that doping level.

Low-energy effective theory and symmetry classification of flux phases on the kagome lattice

Motivated by recent experiments on AV$_3$Sb$_5$ (A=K,Rb,Cs), the chiral flux phase has been proposed to explain time-reversal symmetry breaking. To fully understand the physics behind the chiral flux phase, we construct a low-energy effective theory based on the van-Hove points around the Fermi surface. The possible symmetry-breaking states and their classifications of the low-energy effective theory are completely studied, especially the flux phases on Kagome lattice. In addition, we discuss the relations between the low-energy symmetry breaking orders, the chiral flux and charge bond orders. We find all possible 183 flux phases on Kagome lattice within 2*2 unit cell by brute-force approach and classify them by point group symmetry. Among the 183 phases, we find 3 classes in 1*1 unit cell, 8 classes in 1*2 unit cell and 18 classes in 2*2 unit cell, respectively. These results provide a full picture of the time-reversal symmetry breaking in Kagome lattices.

Orbital susceptibility of T-graphene: Interplay of high-order van Hove singularities and Dirac cones

Square-octagon lattice underlies the description of a family of two-dimensional materials such as tetragraphene. In the present paper we show that the tight-binding model of square-octagon lattice contains both conventional and high-order van Hove points. In particular, the spectrum of the model contains flat lines along some directions composed of high-order saddle points. Their role is analyzed by calculating orbital susceptibility of electrons. We find that the presence of van Hove singularities of different kinds in the density of states leads to strong responses: paramagnetic for ordinary singularities and more complicated for high-order singularities. It is shown that the orbital susceptibility as a function of hoppings ratio $\alpha$ reveals the dia- to paramagnetic phase transition at $\alpha\approx 0.94$. This is due to the competition of paramagnetic contribution of high-order VHS and diamagnetic contribution of Dirac cones. The results for the tight-binding model are compared with low-energy effective pseudospin-1 model near the three band touching point.

Effect of pressure on the pseudogap and charge density wave phases of the cuprate Nd-LSCO probed by thermopower measurements

We report thermopower measurements under hydrostatic pressure on the cuprate superconductor La$_{1.6-x}$Nd$_{0.4}$Sr$_x$CuO$_4$ (Nd-LSCO), at low-temperature in the normal state accessed by suppressing superconductivity with a magnetic field up to $H = 31$ T. Using a newly developed AC thermopower measurement technique suitable for high pressure and high field, we track the pressure evolution of the Seebeck coefficient $S$. At ambient pressure and low temperature, $S/T$ was recently found to suddenly increase in Nd-LSCO at the pseudogap critical doping $p^{\star} = 0.23$, consistent with a drop in carrier density $n$ from $n = 1 + p$ above $p^{\star}$ to $n = p$ below. Under a pressure of 2.0 GPa, we observe that this jump in $S/T$ is suppressed. This confirms a previous pressure study based on electrical resistivity and Hall effect which found $dp^{\star}/dP \simeq - 0.01$ holes/GPa, thereby reinforcing the interpretation that this effect is driven by the pressure-induced shift of the van Hove point. It implies that the pseudogap only exists when the Fermi surface is hole-like, which puts strong constraints on theories of the pseudogap phase. We also report thermopower measurements on Nd-LSCO and La$_{1.8-x}$Eu$_{0.2}$Sr$_x$CuO$_4$ in the charge density-wave phase near $p \sim 1/8$, which reveals a weakening of this phase under pressure.

Nodeless kagome superconductivity in LaRu3Si2

We report muon spin rotation (${\mu}$SR) experiments together with first-principles calculations on microscopic properties of superconductivity in the kagome superconductor LaRu$_3$Si$_2$ with $T_{\rm c}$ ${\simeq}$ 7K. We find that the calculated normal state band structure features a kagome flat band and Dirac as well as van Hove points formed by the Ru-$dz^2$ orbitals near the Fermi level. Below $T_{\rm c}$, ${\mu}$SR reveals isotropic type-II superconductivity, which is robust against hydrostatic pressure up to 2 GPa. Intriguingly, the ratio 2$\Delta/k_{\rm B}T_{\rm c}$ ${\simeq}$ 4.3 (where ${\Delta}$ is the superconducting energy gap) is in the strong coupling limit, and $T_{\rm c}$/$\lambda_{eff}^{-2}$ (where ${\lambda}$ is the penetration depth) is comparable to that of high-temperature unconventional superconductors. We also find that electron-phonon coupling alone can only reproduce small fraction of $T_{\rm c}$ from calculations, which suggests other factors in enhancing $T_{\rm c}$ such as the correlation effect from the kagome flat band, the van Hove point on the kagome lattice, and high density of states from narrow kagome bands. Our experiments and calculations taken together point to strong coupling and the unconventional nature of kagome superconductivity in LaRu$_3$Si$_2$.

Quantized electrochemical transport in Weyl semimetals

We show that under the effect of an external electric field and a gradient of chemical potential, a topological electric current can be induced in Weyl semimetals without inversion and mirror symmetries. We derive analytic expressions for the nonlinear conductivity tensor and show that it is nearly quantized for small tilting when the Fermi levels are close to the Weyl nodes. When the van Hove point is much larger than the largest Fermi level, the band structure is described by two linearly dispersing Weyl fermions with opposite chirality. In this case, the electrochemical response is fully quantized in terms of fundamental constants and the scattering time, and it can be used to measure directly the topological charge of Weyl points. We show that the electrochemical chiral current may be derived from an electromagnetic action similar to axion electrodynamics, where the position-dependent chiral Fermi level plays the role of the axion field. This posits our results as a direct consequence of the chiral anomaly.

Parquet renormalization group analysis of weak-coupling instabilities with multiple high-order Van Hove points inside the Brillouin zone

We analyze the weak-coupling instabilities that may arise when multiple high-order Van Hove points are present inside the Brillouin zone. The model we consider is inspired by twisted bilayer graphene, although the analysis should be more generally applicable. We employ a parquet renormalization group analysis to identify the leading weak-coupling instabilities, supplemented with a Ginzburg-Landau treatment to resolve any degeneracies. Hence we identify the leading instabilities that can occur from weak repulsion with the power-law divergent density of states. Five correlated phases are uncovered along distinct stable fixed trajectories, including $s$-wave ferromagnetism, $p$-wave chiral/helical superconductivity, $d$-wave chiral superconductivity, $f$-wave valley-polarized order, and $p$-wave polar valley-polarized order. The phase diagram is stable against band deformations which preserve the high-order Van Hove singularity.

Competing orders at higher-order Van Hove points

Van Hove points are special points in the energy dispersion, where the density of states exhibits analytic singularities. When a Van Hove point is close to the Fermi level, tendencies towards density wave orders, Pomeranchuk orders, and superconductivity can all be enhanced, often in more than one channel, leading to a competition between different orders and unconventional ground states. Here we consider the effects from higher-order Van Hove points, around which the dispersion is flatter than near a conventional Van Hove point, and the density of states has a power-law divergence. We argue that such points are present in intercalated graphene and other materials. We use an effective low-energy model for electrons near higher-order Van Hove points and analyze the competition between different ordering tendencies using an unbiased renormalization group approach. For purely repulsive interactions, we find that two key competitors are ferromagnetism and chiral superconductivity. For a small attractive exchange interaction, we find a new type of spin Pomeranchuk order, in which the spin order parameter winds around the Fermi surface. The supermetal state, predicted for a single higher-order Van Hove point, is an unstable fixed point in our case.

Valley magnetism, nematicity, and density wave orders in twisted bilayer graphene

We analyze density-wave and Pomeranchuk orders in twisted bilayer graphene. This compliments our earlier analysis of the pairing instabilities. We assume that near half-filling of either conduction or valence band, the Fermi level is close to Van Hove points, where the density of states diverges, and study potential instabilities in the particle-hole channel within a patch model with two valley degrees of freedom. The hexagonal symmetry of twisted bilayer graphene allows for either six or twelve Van Hove points. We consider both cases and find the same two leading candidates for particle-hole order. One is an SU(2)-breaking spin state with ferromagnetism within a valley. A subleading inter-valley hopping induces antiferromagnetism between the valleys. The same state has also been obtained in strong coupling approaches, indicating that this order is robust. The other is a mixed state with $120^\circ$ complex spin order and orthogonal complex charge order. In addition, we find a weaker, but still attractive interaction in nematic channels, and discuss the type of a nematic order.

Nematic superconductivity in twisted bilayer graphene

Twisted bilayer graphene displays insulating and superconducting phases caused by exceptional flattening of its lowest energy bands. Superconductivity with highest $T_c$ appears at hole and electron dopings, near half-filling for valence or conduction bands. In the hole-doped case, the data show that three-fold lattice rotation symmetry is broken in the superconducting phase, i.e., a superconductor is also a nematic. We present the mechanism for nematic superconductivity. We take as an input the fact that at relevant dopings the Fermi energy lies in the vicinity of twist-induced Van Hove singularities in the density of states and argue that the low-energy physics can be properly described by patch models with six Van Hove points for electron doping and twelve Van Hove points for hole doping. We obtain pairing interactions for the patch models in terms of parameters of the microscopic model for the flat bands, which contains both local and twist-induced non-local interactions and show that the latter gives rise to attraction in different superconducting channels. For hole-doping, we find two attractive channels, $g$ and $i$-waves, with almost equal coupling constants. We show that in the co-existence state, where both order parameters are non-zero, the three-fold lattice rotation symmetry is broken, i.e., a superconductor is also a nematic. We find two possible nematic states, one is time-reversal symmetric, the other additionally breaks time-reversal symmetry. Our scenario for nematic superconductivity is based on generic symmetry considerations, and we expect it to be applicable also to other systems with two (or more) attractive channels with similar couplings.

Knight Shift and Leading Superconducting Instability from Spin Fluctuations in Sr_{2}RuO_{4}.

Recent nuclear magnetic resonance studies [A. Pustogow etal., Nature 574, 72 (2019)] have challenged the prevalent chiral triplet pairing scenario proposed for Sr_{2}RuO_{4}. To provide guidance from microscopic theory as to which other pair states might be compatible with the new data, we perform a detailed theoretical study of spin fluctuation mediated pairing for this compound. We map out the phase diagram as a function of spin-orbit coupling, interaction parameters, and band structure properties over physically reasonable ranges, comparing when possible with photoemission and inelastic neutron scattering data information. We find that even-parity pseudospin singlet solutions dominate large regions of the phase diagram, but in certain regimes spin-orbit coupling favors a near-nodal odd-parity triplet superconducting state, which is either helical or chiral depending on the proximity of the γ band to the van Hove points. A surprising near degeneracy of the nodal s^{'} and d_{x^{2}-y^{2}} wave solutions leads to the possibility of a near-nodal time-reversal symmetry broken s^{'}+id_{x^{2}-y^{2}} pair state. Predictions for the temperature dependence of the Knight shift for fields in and out of plane are presented for all states.

Electron Spectrum Topology and Giant Singularities of the Electron Density of States in Cubic Lattices

The topology of isoenergetic surfaces in reciprocal space for simple (sc), body-centered (bcc), and face-centered (fcc) cubic lattices is investigated in detail in the tight-binding approximation, taking into account the transfer integrals between the nearest and next neighbors $t$ and $t'$. It is shown that, for values $\tau = t'/t = \tau_\ast$ corresponding to a change in the topology of surfaces, lines and surfaces of $\mathbf k$-van Hove points can be formed. With a small deviation of $\tau$ from these singular values, the spectrum in the vicinity of the van Hove line (surface) is replaced by a weak dependence on $\mathbf k$ in the vicinity of several van Hove points that have a giant mass proportional to $|\tau - \tau_ \ast|^{-1}$. Singular contributions to the density of states near peculiar $\tau$ values are considered; analytical expressions for the density of states being obtained in terms of elliptic integrals. It is shown that in a number of cases the maximum value of the density of states is achieved at energies corresponding not to $\mathbf{k}$-points on the Brillouin zone edges, but to its internal points in highly symmetrical directions. The corresponding contributions to electron and magnetic properties are treated, in particular, in application to weak itinerant magnets.