arXiv subjects

Sergey Y. Savrasov

Publications and source records attributed to Sergey Y. Savrasov.

At least 37 records · Page 2Linked to original sources

arXiv2018

Correlation Driven Topological Insulator-to-Weyl Semimetal Transition in Actinide System UNiSn

Although strong electronic correlations are known to be responsible for some highly unusual behaviors of solids such as, metal--insulator transitions, magnetism and even high--temperature superconductivity, their interplay with recently discovered topological states of matter awaits full exploration. Here we use a modern electronic structure method combining density functional theory of band electrons with dynamical self-energies of strongly correlated states to predict that two well-known phases of actinide compound UNiSn, a paramagnetic semiconducting and antiferromagnetic metallic, correspond to Topological Insulator (TI) and Weyl semimetal (WSM) phases of topological quantum matter. Thus, the famous unconventional insulator-metal transition observed in UNiSn is also a TI-to-WSM transition. Driven by a strong hybridization between U f-electron multiplet transitions and band electrons, multiple energy gaps open up in the single-particle spectrum whose topological physics is revealed using the calculation of Z2 invariants in the strongly correlated regime. A simplified physical picture of these phenomena is provided based on a periodic Anderson model of strong correlations and multiple band inversions that occur in this fascinating compound. Studying the topology of interacting electrons reveals interesting opportunities for finding new exotic phase transitions in strongly correlated systems.

cond-mat.str-el↗

arXiv2018

Pressure-induced Frustration of Magnetic Coupling in Elemental Europium

Applying linear response and the magnetic force theorem in correlated density functional theory, the inter-sublattice exchange constants of antiferromagnetic Eu are calculated and found to vanish near the pressure of P$_c$=82 GPa, just where magnetic order is observed experimentally to be lost. The Eu $4f^7$ moment remains unchanged at high pressure, again in agreement with spectroscopic measurements, leaving the picture of perfect frustration of interatomic Ruderman-Kittel-Kasuya-Yoshida couplings in a broad metallic background, leaving a state of electrons strongly exchange coupled to arbitrarily oriented, possibly quasistatic local moments. This strongly frustrated state gives way to superconductivity at T$_c$=1.7K, observed experimentally. These phenomena, and free energy considerations related to correlations, suggest an unusual phase of matter that is discussed within the scenarios of the Doniach Kondo lattice phase diagram, the metallic spin glass class, and itinerant spin liquid or spin gas systems.

cond-mat.str-el↗

arXiv2018

Turning Copper Metal into Weyl Semimetal

A search for new topological quantum systems is challenging due to the requirement of non{trivial band connectivity that leads to protected surface states of electrons. A progress in this field was primarily due to a realization of band inversion mechanism between even and odd parity states that was proven to be very useful in both predicting many of such systems and our understanding their topological properties. Despite many proposed materials assume the band inversion between s and p (or p/d, d/f) electrons, here, we explore a different mechanism where the occupied d states subjected to a tetrahedral crystal field produce an active t2g manifold behaving as a state with an effective orbital momentum equal to negative one, and pushing jeff = 1=2 doublet at a higher energy. Via hybridization with nearest neighbor orbitals realizable, e.g., in a zincblende structural environment, this allows a formation of odd parity state whose subsequent band inversion with an unoccupied s band becomes possible, prompting us to look for the compounds with Cu+1 ionic state. Chemical valence arguments coupled to a search in materials database lead us to systematically investigate electronic structures and topological properties of CuY (Y=F, Cl, Br, I) and CuXO (X=Li, Na, K, Rb) families of compounds. Our theoretical results show that CuF displays a behavior characteristic of an ideal Weyl semimetal with 24 Weyl nodes at the bulk Brillouin Zone. We also find that another compounds CuNaO and CuLiO are the s-d inversion type topological insulators. Results for their electronic structures and corresponding surfaces states are presented and discussed in the context of their topological properties.

cond-mat.mtrl-sci↗

arXiv2018

Local Self-Energies for V and Pd Emergent from a Non-Local LDA+FLEX Implementation

In the spirit of recently developed LDA+U and LDA+DMFT methods we implement a combination of density functional theory in its local density approximation (LDA) with a $k$- and $ω-$dependent self-energy found from diagrammatic fluctuational exchange (FLEX) approximation. The active Hilbert space here is described by the correlated subset of electrons which allows to tremendously reduce the sizes of matrices needed to represent charge and spin susceptibilities. The method is perturbative in nature but accounts for both bubble and ladder diagrams and accumulates the physics of momentum resolved spin fluctuations missing in such popular approach as GW. As an application, we study correlation effects on band structures in V and Pd. The d-electron self-energies emergent from this calculation are found to be remarkably k-independent. However, when we compare our calculated electronic mass enhancements against LDA+DMFT, we find that for a long standing problem of spin fluctuations in Pd, LDA+FLEX delivers a better agreement with experiment, although this conclusion depends on a particular value of Hubbard $U$ used in the simulation. We also discuss outcomes of recently proposed combinations of k-dependent FLEX with DMFT.

cond-mat.str-el↗

arXiv2017

Emergence of Topological Nodal Lines and Type II Weyl Nodes in Strong Spin--Orbit Coupling System InNbX2(X=S,Se)

Using first--principles density functional calculations, we systematically investigate electronic structures and topological properties of InNbX2 (X=S, Se). In the absence of spin--orbit coupling (SOC), both compounds show nodal lines protected by mirror symmetry. Including SOC, the Dirac rings in InNbS2 split into two Weyl rings. This unique property is distinguished from other dicovered nodal line materials which normally requires the absence of SOC. On the other hand, SOC breaks the nodal lines in InNbSe2 and the compound becomes a type II Weyl semimetal with 12 Weyl points in the Brillouin Zone. Using a supercell slab calculation we study the dispersion of Fermi arcs surface states in InNbSe2, we also utilize a coherent potential approximation to probe their tolernace to the surface disorder effects. The quasi two--dimensionality and the absence of toxic elements makes these two compounds an ideal experimental platform for investigating novel properties of topological semimetals.

cond-mat.mtrl-sci↗

arXiv2017

High Surface Conductivity of Fermi Arc Electrons in Weyl semimetals

Weyl semimetals (WSMs), a new type of topological condensed matter, are currently attracting great interest due to their unusual electronic states and intriguing transport properties such as chiral anomaly induced negative magnetoresistance, a semi--quantized anomalous Hall effect and the debated chiral magnetic effect. These systems are close cousins of topological insulators (TIs) which are known for their disorder tolerant surface states. Similarly, WSMs exhibit unique topologically protected Fermi arcs surface states. Here we analyze electron--phonon scattering, a primary source of resistivity in metals at finite temperatures, as a function of the shape of the Fermi arc where we find that the impact on surface transport is significantly dependent on the arc curvature and disappears in the limit of a straight arc. Next, we discuss the effect of strong surface disorder on the resistivity by numerically simulating a tight binding model with the presence of quenched surface vacancies using the Coherent Potential Approximation (CPA) and Kubo--Greenwood formalism. We find that the limit of a straight arc geometry is remarkably disorder tolerant, producing surface conductivity that is a factor of 50 larger of a comparable set up with surface states of TI. Finally, a simulation of the effects of surface vacancies on TaAs is presented, illustrating the disorder tolerance of the topological surface states in a recently discovered WSM material.

cond-mat.mes-hall↗

arXiv2016

CaTe: a new topological node-line and Dirac semimetal

Topological semimetals recently stimulate intense research activities. Combining first-principles calculations and effective model analysis, we predict that CaTe is topological node-line semimetal when spin-orbit coupling (SOC) is ignored. We also obtain the nearly flat surface state which has the drumhead characteristic. When SOC is included, three node lines evolve into a pair of Dirac points along the $M-R$ line. These Dirac points are robust and protected by $C_{4}$ rotation symmetry. Once this crystal symmetry is broken, the Dirac points will be eliminated, and the system becomes a strong topological insulator.

cond-mat.mtrl-sci↗

arXiv2016

Spin Generation Via Bulk Spin Current in Three Dimensional Topological Insulators

To date, spin generation in three-dimensional topological insulators is primarily modeled as a single-surface phenomenon, attributed to the momentum-spin locking on each individual surface. In this article we propose a mechanism of spin generation where the role of the insulating yet topologically non-trivial bulk becomes explicit: an external electric field creates a transverse pure spin current through the bulk of a three-dimensional topological insulator, which transports spins between the top and bottom surfaces. Under sufficiently high surface disorder, the spin relaxation time can be extended via the Dyakonov-Perel mechanism. Consequently both the spin generation efficiency and surface conductivity are largely enhanced. Numerical simulation confirms that this spin generation mechanism originates from the unique topological connection of the top and bottom surfaces and is absent in other two dimensional systems such as graphene, even though they possess a similar Dirac cone-type dispersion.

cond-mat.mtrl-sci↗

arXiv2014

Turning a Band Insulator Into an Exotic Superconductor

Understanding exotic, non s--wave--like states of Cooper pairs is important and may lead to new superconductors with higher critical temperatures and novel properties. Their existence is known to be possible but has always been thought to be associated with non--traditional mechanisms of superconductivity where electronic correlations play an important role. Here we use a first principles linear response calculation to show that in doped Bi$_{2}$Se$_{3}$ an unconventional p--wave--like state can be favored via a conventional phonon--mediated mechanism, as driven by an unusual, almost singular behavior of the electron--phonon interaction at long wavelengths. This may provide a new platform for our understanding superconductivity phenomena in doped band insulators.

cond-mat.supr-con↗

arXiv2014

Orbital Dependent Electronic Masses in Ce Heavy Fermion Materials studied via Gutzwiller Density Functional Theory

A series of Cerium based heavy fermion materials is studied using a combination of local density functional theory and many-body Gutzwiller approximation. Computed orbial dependent electronic mass enhancements parameters are compared with available data extracted from measured values of the Sommerfeld coefficient. The Gutzwiller density functional theory is shown to remarkably follow the trends across a variety of Ce compounds, and to give important insights on orbital selective mass renormalizations that allows a better understanding of wide spread of data.

cond-mat.str-el↗

arXiv2014

Electron-Phonon Superconductivity in LaO$_{0.5}$F$_{0.5}$BiSe$_{2}$

We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum and electron--phonon coupling for newly discovered superconductor LaO$_{0.5}$F$_{0.5}$BiSe$_{2}$. Significant similarity between LaO$_{0.5}$F$_{0.5}$BiS$_{2}$ and LaO$_{0.5}$F$_{0.5}$BiSe$_{2}$ is found, i.e. there is a strong Fermi surface nesting at ($π$,$π$,0), which results in unstable phonon branches. Combining the frozen phonon total energy calculations and an anharmonic oscillator model, we find that the quantum fluctuation prevents the appearance of static long--range order. The calculation shows that LaO$_{0.5}$F$_{0.5}$BiSe$_{2}$ is highly anisotropic, and same as LaO$_{0.5}$F$_{0.5}$BiS$_{2}$, this compound is also a conventional electron-phonon coupling induced superconductor.

cond-mat.supr-con↗

arXiv2013

Floquet Weyl Semimetal Induced by Off-Resonant Light

We propose that a Floquet Weyl semimetal state can be induced in three-dimensional topological insulators, either nonmagnetic or magnetic, by the application of off-resonant light. The virtual photon processes play a critical role in renormalizing the Dirac mass and so resulting in a topological semimetal with vanishing gap at Weyl points. The present mechanism via off-resonant light is quite different from that via on-resonant light, the latter being recently suggested to give rise to a Floquet topological state in ordinary band insulators.

cond-mat.mes-hall↗

arXiv2013

Microscopic Mechanism of Stereochemically Active Lone Pair Studied from Orbital Selective External Potential Calculation

The nature of the stereochemically active lone pair has long been in debate. Here, by application of our recently developed orbital selective external potential (OSEP) method, we have studied the microscopic mechanism of stereochemically active lone pairs in various compounds. The OSEP method allows us to shift the energy level of specific atomic orbital, therefore is helpful to identify unambiguously the role of this orbital to the chemical and physical properties of the system we are interested in. Our numerical results, with compelling proofs, demonstrate that the on-site mixing of cation valence s orbital with the nominally empty p orbitals of the same subshell is crucial to the formation of lone pair, whereas the anion p orbital has only small effect. Our detailed investigation of Sn and Pb monochalcogenides show that structures of these systems have significant effects on lone pairs. In return, the formation of lone pair, which can be controlled by our OSEP method, could result in structural instabilities of Sn and Pb monochalcogenides.

cond-mat.mtrl-sci↗

arXiv2012

Density-functional calculations of the electronic structure and lattice dynamics of superconducting LaO$_{0.5}$F$_{0.5}$BiS$_{2}$: Evidence for an electron-phonon interaction near the charge-density-wave instability

We discuss the electronic structure, lattice dynamics and electron-phonon interaction of newly discovered superconductor LaO$_{0.5}$F$_{0.5}$BiS$_{2}$ using density functional based calculations. A strong Fermi surface nesting at $\mathbf{k}$=($π$,$π$,0) suggests a proximity to charge density wave instability and leads to imaginary harmonic phonons at this $\mathbf{k}$ point associated with in-plane displacements of S atoms. Total energy analysis resolves only a shallow double-well potential well preventing the appearance of static long-range order. Both harmonic and anharmonic contributions to electron-phonon coupling are evaluated and give a total coupling constant $λ\simeq 0.85$ prompting this material to be a conventional superconductor contrary to structurally similar FeAs materials.

cond-mat.supr-con↗

arXiv2012

Electronic structure and magnetic properties of NaOsO$_{3}$

A comprehensive investigation of the electronic and magnetic properties of NaOsO3 has been made using the first principle calculations, in order to understand the importance of Coulomb interaction, spin-orbit coupling and magnetic order in its temperature-induced and magnetic-related metal-insulator transition. It is found that its electronic structure near the Fermi energy is dominated by strongly hybridized Os 5d and O 2p states. Despite of the large strength of spin-orbit coupling, it has only small effect on the electronic and magnetic properties of NaOsO3. On the other hand, the on-site Coulomb repulsion affects the band structure significantly, but, a reasonable U alone cannot open a band gap. Its magnetism is itinerant, and the magnetic configuration plays an important role in determining the electronic structure. Its ground state is of a G-type antiferromagnet, and it is the combined effect of U and magnetic configuration that results in the insulating behavior of NaOsO3.

cond-mat.str-el↗

arXiv2012

Ferroelectricity induced by interatomic magnetic exchange interaction

Multiferroics, where two or more ferroic order parameters coexist, is one of the hottest fields in condensed matter physics and materials science[1-9]. However, the coexistence of magnetism and conventional ferroelectricity is physically unfavoured[10]. Recently several remedies have been proposed, e.g., improper ferroelectricity induced by specific magnetic[6] or charge orders[2]. Guiding by these theories, currently most research is focused on frustrated magnets, which usually have complicated magnetic structure and low magnetic ordering temperature, consequently far from the practical application. Simple collinear magnets, which can have high magnetic transition temperature, have never been considered seriously as the candidates for multiferroics. Here, we argue that actually simple interatomic magnetic exchange interaction already contains a driving force for ferroelectricity, thus providing a new microscopic mechanism for the coexistence and strong coupling between ferroelectricity and magnetism. We demonstrate this mechanism by showing that even the simplest antiferromagnetic (AFM) insulator MnO, can display a magnetically induced ferroelectricity under a biaxial strain.

cond-mat.mtrl-sci↗

arXiv2011

Computational Design of Axion Insulators Based on 5d Spinels Compounds

Based on density functional calculation with LDA+U method, we propose that hypothetical Osmium compounds such as CaOs2O4 and SrOs2O4 can be stabilized in the geometrically frustrated spinel crystal structure. They also show some exotic electronic and magnetic properties in a reasonable range of on-site Coulomb correlation U such as ferromagnetism and orbital magnetoelectric effect characteristic to Axion electrodynamics. Other electronic phases including 3D Dirac metal and Mott insulator exist and would make perspective 5d spinels ideal for applications.

cond-mat.mtrl-sci↗

arXiv2011

Electronic Correlation and Transport Properties of Nuclear Fuel Materials

Actinide elements, such as uranium and plutonium, and their compounds are best known as nuclear materials. When engineering optimal fuel materials for nuclear power, important thermophysical properties to be considered are melting point and thermal conductivity. Understanding the physics underlying transport phenomena due to electrons and lattice vibrations in actinide systems is a crucial step toward the design of better fuels. Using first principle LDA+DMFT method, we conduct a systematic study on the correlated electronic structures and transport properties of select actinide carbides, nitrides, and oxides, many of which are nuclear fuel materials. We find that different mechanisms, electrons--electron and electron--phonon interactions, are responsible for the transport in the uranium nitride and carbide, the best two fuel materials due to their excellent thermophysical properties. Our findings allow us to make predictions on how to improve their thermal conductivities.

cond-mat.str-el↗