arXiv subjects

Sergey Y. Savrasov

Publications and source records attributed to Sergey Y. Savrasov.

At least 19 recordsLinked to original sources

arXiv2026

Dirac Semimetal Phase in Rhombohedral $β-$Cu$_{2}$Se

Having been extensively studied during last decades in the fields of thermoelectics and ionic conductors, the $α$ phase of Cu$_{2}$Se with antfluoride crystal structure has recently emerged as a topological zero-gap semimetal with a quadratic contact point which exists at the Fermi surface of its bulk electronic spectrum. Here we argue based on density functional electronic structure calculation that the $β$ phase of Cu$_{2}$Se realized in a recently discovered rhombohedral structure shows a Dirac semimetal behavior of the electrons near the Fermi level. These topological semimetals are currently generating a lot of interest due to unusual transport phenomena, such as strong quantum oscillations, large magnetoresistance effect and ultrahigh carrier mobilities with their Fermi velocities potentially exceeding graphene. We show that there exist Fermi arc states at the surface spectrum of $β-$Cu$_{2}$Se that are topologically protected by the bulk Dirac points. Their shape and spin properties should be resilient to the back- and side scattering effects in the surface transport, suggesting new ways for realizing high-mobility electronic devices.

cond-mat.mtrl-sci↗

arXiv2026

Measurements of electronic band structure in CeCoGe$_3$ by angle-resolved photoemission spectroscopy

We report a comprehensive study of the electronic structure of CeCoGe$_3$ throughout the entire Brillouin zone in the non-magnetic regime using angle-resolved photoemission spectroscopy (ARPES). The electronic structure agrees in large part with first principles calculations, including predicted topological nodal lines. Two new features in the band structure are also observed: a surface state and folded bands, the latter which is argued to originate from a unit cell reconstruction.

cond-mat.str-el↗

arXiv2025

Exploring the apparent violation of the Mott relation in a noncentrosymmetric kagome ferromagnet

In magnetic topological materials, time-reversal symmetry breaking gives rise to topological point and line nodes with distinctive signatures in the anomalous Hall and anomalous Nernst conductivity that satisfy the well-known Mott relation. However, this relationship can fail for doping-dependent transport measurements of materials with complex magnetism, topology, and electronic correlations. In this work, we present transport measurements of the correlated topological metal UCoAl doped with Ru, which appear to violate the Mott relation. We develop a model that captures the evolution of Stoner magnetism and topological Weyl points as a function of doping. Using this model, we show how the correlated flat band in this material pins the Weyl points to the Fermi energy, and demonstrate how this explains the unusual doping-dependent behavior of the anomalous Hall and anomalous Nernst conductivities in this material, while the Mott relation is in fact satisfied at each doping level.

cond-mat.str-el↗

arXiv2025

Mesoscale variations of chemical and electronic landscape on the surface of Weyl semimetal Co$_3$Sn$_2$S$_2$ visualized by ARPES and XPS

The multiple crystalline terminations in magnetic Weyl semimetal Co$_3$Sn$_2$S$_2$ display distinct topological and trivial surface states, which have successfully been distinguished experimentally. However, a model of pure terminations is known to be inadequate because these surfaces exhibit a high degree of spatial heterogeneity and point disorder. Here we perform a spectromicroscopy study of the surface chemistry and surface electronic structure using photoemission measurements in combination with first-principles calculations of core levels. We identify an intermediate region with properties distinct from both the sulfur and tin terminations, and demonstrate that the spectral features in this region can be associated with a disordered termination with a varying density of surface tin vacancies. This work establishes heuristics for identifying variable surface disorder using photoemission, an important prerequisite to experimentally establishing the behavior of momentum-space topological surface features subject to variable surface disorder on a single cleave.

cond-mat.mtrl-sci↗

arXiv2024

Calculations of Spin Fluctuation Spectral Functions $α^{2}F$ in High-Temperature Superconducting Cuprates

Spin fluctuations have been proposed as a key mechanism for mediating superconductivity, particularly in high-temperature superconducting cuprates, where conventional electron-phonon interactions alone cannot account for the observed critical temperatures. Traditionally, their role has been analyzed through tight-binding based model Hamiltonians. In this work we present a method that combines density functional theory with a momentum- and frequency-dependent pairing interaction derived from the Fluctuation Exchange (FLEX) type Random Phase Approximation (FLEX-RPA) to compute Eliashberg spectral functions $α^{2}F(ω)$ which are central to spin fluctuation theory of superconductivity. We apply our numerical procedure to study a series of cuprates where our extracted material specific $α^{2}F(ω)$ are found to exhibit remarkable similarities characterized by a sharp peak in the vicinity of 40-60 meV and their rapid decay at higher frequencies. Our exact diagonalization of a linearized BCS gap equation extracts superconducting energy gap functions for realistic Fermi surfaces of the cuprates and predicts their symmetry to be $d_{x^{2}-y^{2}}$ in all studied systems. Via a variation of on-site Coulomb repulsion $U$ for the copper $d$-electrons we show that that the range of the experimental values of $T_{c}$ can be reproduced in this approach but is extremely sensitive to the proximity of the spin density wave instability. These data highlight challenges in building first-principle theories of high temperature superconductivity but offer new insights beyond previous treatments, such as the confirmation of the usability of approximate BCS-like $T_{c}$ equations, together with the evaluations of the material specific coupling constant $λ$ without reliance on tight-binding approximations of their electronic structures.

cond-mat.supr-con↗

arXiv2024

Calculated Unconventional Superconductivity via Charge Fluctuations in Kagome Metal CsV3Sb5

Electrons on Kagome lattice exhibit a wealth of features including Dirac points, van Hove singularities and flatbands. When the Fermi level is placed at the van Hove saddle point, the Fermi surface is perfectly nested and a rich variety of electronic instabilities is known to occur. The material realization of such scenario is a recently discovered Kagome system CsV3Sb5 whose superconductivity near charge-density wave instability at low temperatures points to an unconventional, non-electron-phonon, pairing mechanism. Here we use a recently developed combination of density functional theory with momentum and frequency-resolved self-energies deduced from the so-called fluctuational-exchange-type random phase approximation to study charge fluctuation mediated pairing tendencies in CsV3Sb5. Based on our numerical diagonalization of the BCS gap equation, two competing solutions emerge from these calculations with A_{1g} (anisotropic s-wave-like) and B_{2g} (d_{x2-y2},d_{xy}-like) symmetries of the superconducting order parameter. Our evaluated Eliashberg spectral functions α2F(ω) are purely due to electronic correlations; they were found to be strongly peaked in the vicinity of frequency 7 meV that sets the scale of charge fluctuations. The superconducting coupling constants for the leading pairing channels are estimated as a function of the nearest neighbor Coulomb interaction V, a well-known prime parameter of the extended Hubbard model. They were found in the range of 0.2-0.4 depending on V. We evaluate the superconducting T_{c} close to the values that are observed experimentally that point to the charge fluctuations to provide a substantial contribution to the pairing mechanism in CsV3Sb5.

cond-mat.supr-con↗

arXiv2024

Competing d$_{xy}$ and s$_{\pm }$ Pairing Symmetries in Superconducting La$_{3}$Ni$_{2}$O$_{7}$ emerge from LDA+FLEX Calculations

With recent discoveries of superconductivity in infinite--layer nickelates, and in La$_{3}$Ni$_{2}$O$_{7}$ under high pressure, new opportunities appeared that yet another family of high--temperature superconductors based on Ni element may exist in Nature as was previously the case of cuprates and iron based materials. With their famous strong Coulomb correlations among 3d electrons and the proximity to antiferromagnetic instability these systems represent a challenge for their theoretical description, and most previous studies of superconductivity relied on the solutions of simplified few--orbital model Hamiltonians. Here, on the other hand, we use a recently developed combination of density functional theory with momentum and frequency resolved self--energies deduced from the so--called Fluctuational--Exchange (FLEX)--type Random Phase Approximation (RPA) to study spin fluctuation mediated pairing tendencies in La$_{3}$Ni$_{2}$O$_{7}$ under pressure. This methodology uses first--principle electronic structures of an actual material and is free of tight--binding parametrizations employed in model Hamiltonian approach. Based on our numerical diagonalization of the BCS Gap equation we show that competing d$_{xy}$ and s$_{\pm }$ pairing symmetries emerge in superconducting La$_{3}$Ni$_{2}$O$% _{7}$ with the corresponding coupling constants becoming large in the proximity of spin density wave instability. The results presented here are discussed in light of numerous other calculations and provide on--going experimental efforts with predictions that will allow further tests of our understanding of unconventional superconductors.

cond-mat.supr-con↗

arXiv2024

Calculated Spin Fluctuational Pairing Interaction in HgBa2CuO4 using LDA+FLEX Method

A combination of density functional theory in its local density approximation (LDA) with k- and $ω$ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study superconducting pairing interaction in a prototype cuprate superconductor HgBa$_{2}$CuO$_{4}$. Although, FLEX-RPA methodology have been widely applied in the past to unconventional superconductors, previous studies were mostly based on tight-binding derived minimal Hamiltonians, while the approach presented here deals directly with the first principle electronic structure calculation of the studied material where spin and charge susceptibilities are evaluated for a correlated subset of the electronic Hilbert space as it is done in popular LDA+U and LDA+DMFT methods. Based on our numerically extracted pairing interaction among the Fermi surface electrons we exactly diagonalize a linearized BCS gap equation, whose highest eigenstate is expectantly found corresponding to $% d_{x^{2}-y^{2}}$ symmetry for a wide range of on-site Coulomb repulsions U and dopings that we treat using virtual crystal approximation. Calculated normal state self-energies show a weak k- and strong frequency dependence with particularly large electronic mass enhancement in the vicinity of spin density wave instability. Although the results presented here do not bring any surprisingly new physics to this very old problem, our approach is an attempt to establish the numerical procedure to evaluate material specific coupling constant $λ$ for high T$_{c}$ superconductors without reliance on tight-binding approximations of their electronic structures.

cond-mat.supr-con↗

arXiv2023

Absence of backscattering in Fermi-arc-mediated conductivity of topological Dirac semimetal Cd$_{3}$As$_{2}$

Having previously been the subject of decades of semiconductor research, cadmium arsenide has now reemerged as a topological material, realizing ideal three-dimensional Dirac points at the Fermi level. These topological Dirac points lead to a number of extraordinary transport phenomena, including strong quantum oscillations, large magnetoresistance, ultrahigh mobilities, and Fermi velocities exceeding graphene. The large mobilities persist even in thin films and nanowires of cadmium arsenide, suggesting the involvement of topological surface states. However, computational studies of the surface states in this material are lacking, in part due to the large 80-atom unit cell. Here we present the computed Fermi arc surface states of a cadmium arsenide thin film, based on a tight-binding model derived directly from the electronic structure. We show that despite the close proximity of the Dirac points, the Fermi arcs are very long and straight, extending through nearly the entire Brillouin zone. The shape and spin properties of the Fermi arcs suppress both back- and side- scattering at the surface, which we show by explicit integrals over the phase space. The introduction of a small symmetry-breaking term, expected in a strong electric field, gaps the electronic structure, creating a weak topological insulator phase that exhibits similar transport properties. Crucially, the mechanisms suppressing scattering in this material differ from those in other topological materials such as Weyl semimetals and topological insulators, suggesting a new route for engineering high-mobility devices based on Dirac semimetal surface states.

cond-mat.str-el↗

arXiv2023

Antiferromagnetic $\mathbb{Z}_2$ topological metal near the metal-insulator transition in MnS$_2$

Antiferromagnetic (AFM) semiconductor MnS$_2$ possesses both high-spin and low-spin magnetic phases that can be reversibly switched by applying pressure. With increasing pressure, the high-spin state undergoes pressure-induced metalization before transforming into a low-spin configuration, which is then closely followed by a volume collapse and structural transition. We show that the pressure driven band inversion is in fact topological, resulting in an antiferromagnetic $\mathbb{Z}_2$ topological metal (Z2AFTM) phase with a small gap and a Weyl metal phase at higher pressures, both of which precede the spin-state crossover and volume collapse. In the Z2AFTM phase, the magnetic order results in a doubling of the periodic unit cell, and the resulting folding of the Brillouin zone leads to a $\mathbb{Z}_2$ topological invariant protected by the persisting combined time-reversal and half-translation symmetries. Such a topological phase was proposed theoretically by Mong, Essin, and Moore in 2010 for a system with AFM order on a face-centered cubic (FCC) lattice, which until now has not been found in the pool of real materials. MnS$_2$ represents a realization of this original proposal through AFM order on the Mn FCC sublattice. A rich phase diagram of topological and magnetic phases tunable by pressure, establishes MnS$_2$ as a candidate material for exploring magnetic topological phase transitions and for potential applications in AFM spintronics.

cond-mat.mtrl-sci↗

arXiv2022

Schottky Electric Field Induced Circular Photogalvanic Effect in Cd3As2 Nanobelts

Dirac semimetals are expected to forbid the manifestation of the circular photogalvanic effect (CPGE) because of their crystal inversion symmetry. Here, we report the observation of the CPGE in Cd3As2 nanobelt field effect transistors, when the photoexcitation is focused in the vicinity of the metal contacts up to room temperature. We attribute the CPGE to the Schottky electric field induced symmetry breaking, which results in the photocurrent modulation by circularly polarized photoexcitation via spin-momentum locking. The hypothesis is supported by a suite of experiments including spatially and angularly resolved helicity dependent photocurrent, Kelvin probe force microscopy, and gate voltage dependence. First principles calculations confirmed a topological phase transition upon field induced structural distortion. This work provides key insights on the electrically controlled helicity dependent optoelectronics in Dirac materials.

cond-mat.mes-hall↗

arXiv2021

Electronic structure and topology across $T_c$ in magnetic Weyl semimetal Co$_3$Sn$_2$S$_2$

Co$_3$Sn$_2$S$_2$ is a magnetic Weyl semimetal, in which ferromagnetic ordering at 177K is predicted to stabilize Weyl points. We perform temperature and spatial dependent angle--resolved photoemission spectroscopy measurements through the Curie temperature ($T_c$), which show large band shifts and renormalization concomitant with the onset of magnetism. We argue that Co$_3$Sn$_2$S$_2$ evolves from a Mott ferromagnet below $T_c$ to a correlated metallic state above $T_c$. To understand the magnetism, we derive a tight-binding model of Co-$3d_{x^2-y^2}$ orbitals on the kagome lattice. At the filling obtained by first-principles calculations, this model reproduces the ferromagnetic ground state, and results in the reduction of Coulomb interactions due to cluster effects. Using a disordered local moment simulation, we show how this reduced Hubbard-$U$ leads to a collapse of the bands across the magnetic transition, resulting in a correlated state which carries associated characteristic photoemission signatures that are distinct from those of a simple lifting of exchange splitting. The behavior of topology across $T_c$ is discussed in the context of this description of the magnetism.

cond-mat.str-el↗

arXiv2021

Calculated Exchange Interactions and Sensitivity of Ni Two-Hole Spin State to Hund's Coupling in Doped NdNiO2

Using density functional based LDA+U method and linear-response theory, we study the magnetic exchange interactions of the superconductor Nd{1-x}Sr{x}NiO2. Our calculated nearest-neighbor exchange constant J1=82 meV is large, weakly affected by doping and is only slightly smaller than that found in the sister compound CaCuO2. We however find that the hole doping significantly enhances the inter--layer exchange coupling as it affects the magnetic moment of the Ni-3d{3z2-r2} orbital. This can be understood in terms of small hybridization of Ni-3d{3z2-r2} within the NiO2 plane which results in a flat band near the Fermi level, and its large overlap along z direction. We also demonstrate that the Nd-5d states appearing at the Fermi level, do not affect the magnetic exchange interactions, and thus may not participate in the superconductivity of this compound. Whereas many previous works emphasize the importance of the Ni-3d{x2-y2} and Nd-5d orbitals, we instead analyze the solution of Ni-3d{x2-y2}/Ni-3d{3z2-r2} minimal model using Dynamical Mean Field Theory. It reveals an underlying Mott insulating state which, depending on precise values of the intra--atomic Hund's coupling less or larger than 0.83 eV, selects upon doping either S=0 or S=1 two--hole states at low energies leading to very different quasiparticle band structures. We propose that trends upon doping in spin excitational spectrum and quasiparticle density of state can be a way to probe Ni 3d8 configuration.

cond-mat.str-el↗

arXiv2020

Renormalized quasiparticles, topological monopoles and superconducting line nodes in heavy fermion CeTX$_3$ compounds

Non-centrosymmetric superconductors have recently attracted much attention, since the lack of inversion symmetry mixes spin singlet and triplet pairing states, which may allow the realization of topological superconductivity. In this work, we study the electronic properties of the family of inversion-broken CeTX$_3$ heavy-fermion superconductors, finding topological nodal lines as well as Dirac and Weyl points, which are renormalized closer to the Fermi energy by correlations. We find that the Weyl nodal lines have a substantial effect on the Fermi surface spin structure of the normal state, and lead to line nodes in the superconducting phase.

cond-mat.str-el↗

arXiv2020

Two phase transitions driven by surface electron-doping in WTe$_2$

WTe$_2$ is a multifunctional quantum material exhibiting numerous emergent phases in which tuning of the carrier density plays an important role. Here we demonstrate two non-monotonic changes in the electronic structure of WTe$_2$ upon \textit{in-situ} electron doping. The first phase transition is interpreted in terms of a shear displacement of the top WTe$_2$ layer, which realizes a local crystal structure not normally found in bulk WTe$_2$. The second phase transition is associated with stronger interactions between the dopant atoms and the host, both through hybridization and electric field. These results demonstrate that electron-doping can drive structural and electronics changes in bulk WTe$_2$ with implications for realizing nontrivial band structure changes in heterointerfaces and devices.

cond-mat.mtrl-sci↗

arXiv2019

Evidence for singular-phonon-induced nematic superconductivity in a topological superconductor candidate Sr$_{0.1}$Bi$_2$Se$_3$

Superconductivity mediated by phonons is typically conventional, exhibiting a momentum-independent s-wave pairing function, due to the isotropic interactions between electrons and phonons along different crystalline directions. Here, by performing inelastic neutron scattering measurements on a superconducting single crystal of Sr0.1Bi2Se3, a prime candidate for realizing topological superconductivity by doping the topological insulator Bi2Se3, we find that there exist highly anisotropic phonons, with the linewidths of the acoustic phonons increasing substantially at long wavelengths, but only for those along the [001] direction. This observation indicates a large and singular electron-phonon coupling at small momenta, which we propose to give rise to the exotic p-wave nematic superconducting pairing in the MxBi2Se3 (M = Cu, Sr, Nb) superconductor family. Therefore, we show these superconductors to be example systems where electron-phonon interaction can induce more exotic superconducting pairing than the s-wave, consistent with the topological superconductivity.

cond-mat.supr-con↗

arXiv2018

Emergence of excitonic superfluid at topological-insulator surfaces

Excitons are spin integer particles that are predicted to condense into a coherent quantum state at sufficiently low temperature, and exciton condensates can be realized at much higher temperature than condensates of atoms because of strong Coulomb binding and small mass. Signatures of exciton condensation have been reported in double quantum wells1-4, microcavities5, graphene6, and transition metal dichalcogenides7. Nonetheless, transport of exciton condensates is not yet understood and it is unclear whether an exciton condensate is a superfluid8,9 or an insulating electronic crystal10,11. Topological insulators (TIs) with massless particles and unique spin textures12 have been theoretically predicted13 as a promising platform for achieving exciton condensation. Here we report experimental evidence of excitonic superfluid phase on the surface of three-dimensional (3D) TIs. We unambiguously confirmed that electrons and holes are paired into charge neutral bound states by the electric field independent photocurrent distributions. And we observed a millimetre-long transport distance of these excitons up to 40 K, which strongly suggests dissipationless propagation. The robust macroscopic quantum states achieved with simple device architecture and broadband photoexcitation at relatively high temperature are expected to find novel applications in quantum computations and spintronics.

cond-mat.mes-hall↗

arXiv2018

A Monopole Mining Method for High Throughput Screening Weyl Semimetals

Although topological invariants have been introduced to classify the appearance of protected electronic states at surfaces of insulators, there are no corresponding indexes for Weyl semimetals whose nodal points may appear randomly in the bulk Brillouin Zone (BZ). Here we use a well-known result that every Weyl point acts as a Dirac monopole and generates integer Berry flux to search for the monopoles on rectangular BZ grids that are commonly employed in self-consistent electronic structure calculations. The method resembles data mining technology of computer science and is demonstrated on locating the Weyl points in known Weyl semimetals. It is subsequently used in high throughput screening several hundreds of compounds and predicting a dozen new materials hosting nodal Weyl points and/or lines.

cond-mat.mtrl-sci↗