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O. Pankratov

Publications and source records attributed to O. Pankratov.

At least 19 recordsLinked to original sources

Bulk-to-surface misorientation and the spin texture of topological insulators

Weak topological insulators possess a symmetry related set of Dirac-Weyl cones in the surface Brillouin zone, implying misorientation between the principle axis of the low energy manifold of the bulk and the surface normal. We show that this feature of weak topological insulators comes with a hidden richness of surface spin textures, and that by misorientation a helical texture can become an unusual hyperbolic spin texture. We illustrate this effect by comparison of the $M$-point and $Γ$-point Dirac-Weyl cones on the (111) surface of the crystalline topological insulator SnTe.

cond-mat.mtrl-sci

Spin texture in weak topological insulators: the role of bulk states and band bending

We derive the spin texture of a weak topological insulator via a supersymmetric approach that includes the roles of the bulk gap edge states and surface band bending. We find the spin texture can take one of four forms: (i) helical, (ii) hyperbolic, (iii) hedgehog, with spins normal to the Dirac-Weyl cone of the surface state, and (iv) hyperbolic hedgehog. Band bending determines the winding number in the case of a helical texture, and for all textures can be used to tune the spin texture polarization to zero. For the weak topological insulator SnTe, we show that inclusion of band bending is crucial to obtain the correct texture winding number for the (111) surface facet $Γ$-point Dirac-Weyl cone. We argue that hedgehogs will be found only in low symmetry situations.

cond-mat.mtrl-sci

Moiré ordered current loops in the graphene twist bilayer

While a typical material exhibits field induced currents only at the boundary, a uniform out-of-plane magnetic field applied to two mutually rotated layers of graphene is shown to result in an ordered array of permanent current loops throughout the material. Each current loop consists of an interlayer current flowing through the open AA stacked regions of the moiré created by rotation, which then flows back through the neighboring AB regions to form a circuit, with significant current strength even at small fields. Similar moiré ordered arrays of current loops are also shown to exist in non-equilibrium transport states, where they manifest as current back flowing against the applied bias in the device. Such current loops thus represent an intrinsic feature of the twist bilayer in conditions of broken time reversal symmetry, and exist both as a low field imprint of the moiré lattice on Landau physics, and as measurable moiré scale current configurations in transport states.

cond-mat.mes-hall

A non-perturbative theory of effective Hamiltonians: example of moiré materials

We demonstrate that there exists a continuum Hamiltonian $H(\bf{r},\bf{p})$ that is formally the operator equivalent of the general tight-binding method, inheriting the associativity and Hermiticity of the latter operator. This provides a powerful and controlled method of obtaining effective Hamiltonians via Taylor expansion with respect to momentum and, optionally, deformation fields. In particular, for fundamentally non-perturbative defects, such as twist faults and partial dislocations, the method allows the deformation field to be retained to all orders, providing an efficient scheme for the generation of transparent and compact Hamiltonians for such defects. We apply the method to a survey of incommensurate physics in twist bilayers of graphene, graphdiyne, MoS$_2$, and phosphorene. For graphene we are able to reproduce the `reflected Dirac cones' of the $30^\circ$ quasi-crystalline bilayer found in a recent ARPES experiment, and show it is an example of a more general phenomena of coupling by the moiré momentum. We show that incommensurate physics is governed by the decay of the interlayer interaction on the scale of the single layer reciprocal lattices, and demonstrate that if this is slow incommensurate scattering effects lead to very rapid broadening of band manifolds as the twist angle is tuned through commensurate values.

cond-mat.mtrl-sci

Moiré edge states in twisted graphene nanoribbons

The edge physics of graphene based systems is well known to be highly sensitive to the atomic structure at the boundary, with localized zero mode edge states found only on the zigzag type termination of the lattice. Here we demonstrate that the graphene twist bilayer supports an additional class of edge states, that (i) are found for all edge geometries and thus are robust against edge roughness, (ii) occur at energies coinciding with twist induced van Hove singularities in the bulk and (iii) possess an electron density strongly modulated by the moiré lattice. Interestingly, these "moiré edge states" exist only for certain lattice commensurations and thus the edge physics of the twist bilayer is, in dramatic contrast to that of the bulk, not uniquely determined by the twist angle.

cond-mat.mes-hall

Tuning topological surface magnetism by bulk alloying

Deploying an analytical atomistic model of the bulk band structure of the IV-VI semiconductors we connect the spin structure of the topological surface state to the crystal field and spin orbit coupling parameters of the bulk material. While the Dirac-Weyl (or equivalently, Rashba) type topological surface state is often assumed universal, we show that the physics of the surface state is strikingly non-universal. To see this explicitly we calculate the RKKY interaction, which may be viewed as a probe of this surface state spin structure, finding its \emph{qualitative form} depends on the values the bulk spin-orbit and crystal field parameters take. This opens the way to tune the spin interaction on the surface of a IV-VI topological insulator by, for instance varying the composition of the IV-VI ternary compounds, as well as highlighting the importance of the connection between bulk and surface physics in topological insulators.

cond-mat.mes-hall

Bulk physics entwined with a topological surface state

For the IV-VI semiconductor family we derive an exact relation between the microscopic gap edge wave functions of the bulk insulator and the Dirac-Weyl topological surface state wave function, thus obtaining a fully microscopic surface state. We find that the balance of spin-orbit interaction and crystal field in the bulk, and the band bending at the surface, can profoundly influence the surface state spin-momentum locking. As a manifestation of this we predict that the spin texture of the $M$-point Dirac cones of SnTe can be tuned through an unexpectedly rich sequence of spin textures -- warped helical with winding number $\pm 1$, $k_x$ linear, hyperbolic, and $k_y$ linear -- e.g. by tuning the band bending at the surface.

cond-mat.mtrl-sci

Semiclassics for matrix Hamiltonians: The Gutzwiller trace formula and applications to the graphene-type systems

We have extended the semi-classical theory to include a general account of matrix valued Hamiltonians, i.e. those that describe quantum systems with internal degrees of freedoms, based on a generalization of the Gutzwiller trace formula for a $n\times n$ dimensional Hamiltonian $H(\hat{\boldsymbol p},\hat{\boldsymbol q})$. The classical dynamics is governed by $n$ Hamilton-Jacobi (HJ) equations, that act in a phase space endowed with a classical Berry curvature encoding anholonomy in the parallel transport of the eigenvectors of $H(\hat{\boldsymbol p}\to\boldsymbol p,\hat{\boldsymbol q}\to\boldsymbol q)$, which describe the internal structure of the semi-classical particles. This Berry curvature is a fully classical object and is, in that sense, as fundamental to the semi-classical theory of matrix Hamiltonians as the Hamilton-Jacobi equations. At the $\mathcal{O}(\hbar^1)$ level, it results in an additional semi-classical phase composed of (i) a Berry phase and (ii) a dynamical phase resulting from the classical particles "moving through the Berry curvature". We show that the dynamical part of this semi-classical phase will, generally, only be zero only for the case in which the Berry phase is topological (i.e. depends only on the winding number). We illustrate the method by calculating the Landau spectrum for monolayer graphene, the four-band model of AB bilayer graphene, and for a more complicated matrix Hamiltonian describing the silicene band structure. Finally we apply our method to an inhomogeneous system consisting of a strain engineered one dimensional moiré in bilayer graphene, finding localized states near the Dirac point that arise from electron trapping in a semi-classical moiré potential. The semi-classical density of states of these localized states we show to be in perfect agreement with an exact quantum mechanical calculation of the density of states.

cond-mat.mes-hall

Electron-phonon scattering and in-plane electric conductivity in twisted bilayer graphene

We have surveyed the in-plane transport properties of the graphene twist bilayer using (i) a low-energy effective Hamiltonian for the underlying electronic structure, (ii) an isotropic elastic phonon model, and (iii) the linear Boltzmann equation for elastic electron-phonon scattering. We find that transport in the twist bilayer is profoundly sensitive to the rotation angle of the constituent layers. Similar to the electronic structure of the twist bilayer the transport is qualitatively different in three distinct angle regimes. At large angles ($θ> \,\approx\!\!10^\circ$) and at temperatures below an interlayer Bloch-Grüneisen temperature of $\approx 10$~K the conductivity is independent of the twist angle i.e. the layers are fully decoupled. Above this temperature the layers, even though decoupled in the ground state, are re-coupled by electron-phonon scattering and the transport is different both from single layer graphene as well as the Bernal bilayer. In the small angle regime $θ<\,\approx\!\!2^\circ$ the conductivity drops by two orders of magnitude and develops a rich energy dependence, reflecting the complexity of the underlying topological changes (Lifshitz transitions) of the Fermi surface. At intermediate angles the conductivity decreases continuously as the twist angle is reduced, while the energy dependence of the conductivity presents two sharp transitions, that occur at specific angle dependent energies, and that may be related to (i) the well studied van Hove singularity of the twist bilayer and (ii) a Lifshitz transition that occurs when trigonally placed electron pockets decorate the strongly warped Dirac cone. We examine the role of a layer perpendicular electric field finding that it affects the conductivity strongly at low temperatures whereas this effect is washed out by Fermi smearing at room temperatures.

cond-mat.mes-hall

Going beyond k.p theory: a general method for obtaining effective Hamiltonians in both high and low symmetry situations

We provide a method for the generation of effective continuum Hamiltonians that goes beyond the well known k.p method in being equally effective in both high, and low (or no) symmetry situations. Our approach is based on a surprising exact map of the two-centre tight-binding method onto a compact continuum Hamiltonian, with a precise condition given for the hermiticity of the latter object. We apply this method to a broad range of low dimensional systems of both high and low symmetry: graphene, graphdiyne, γ-graphyne, 6,6,12-graphyne, twist bilayer graphene, and partial dislocation networks in Bernal stacked bilayer graphene. For the single layer systems the method yields Hamiltonians for the ideal lattices, as well as a systematic theory for corrections due to deformation. In the case of bilayer graphene we provide a compact expression for an effective field capable of describing any stacking deformation of the bilayer; twist bilayer graphene, as well as the partial dislocation network in AB stacked graphene, emerge as special cases of this field. For the latter system we find (i) charge pooling on the mosaic of AB and AC segments near the Dirac point and (ii) localized current carrying states on the partials with the current density characterized by both intralayer and interlayer components.

cond-mat.mes-hall

Excitonic effects in time-dependent density-functional theory: An analytically solvable model

We investigate the description of excitonic effects within time-dependent density-functional theory (TDDFT). The exchange-correlation kernel f_xc introduced in TDDFT allows a clear separation of quasiparticle and excitonic effects. Using a diagrammatic representation for f_xc, we express its excitonic part f_xc^Ex in terms of the effective vertex function Lambda. The latter fulfills an integral equation which thereby establishes the exact correspondence between TDDFT and the standard many-body approach based on Bethe-Salpeter equation (BSE).The diagrammatic structure of the kernel in the equation for Lambda suggests the possibility of strong cancellation effects. Should the cancellation take place, already the first-order approximation to f_xc^Ex is sufficient. A potential advantage of TDDFT over the many-body BSE method is thus dependent on the efficiency of the above-quoted cancellation. We explicitly verify this for an analytically solvable two-dimensional two-band model. The calculations confirm that the low-order f_xc^Ex perfectly describes the bound exciton as well as the excitonic effects in the continuous spectrum in a wide range of the electron--hole coupling strength.

cond-mat.other

Local exchange-correlation vector potential with memory in Time-Dependent Density Functional Theory: the generalized hydrodynamics approach

Using Landau Fermi liquid theory we derive a nonlinear non-adiabatic approximation for the exchange-correlation (xc) vector potential defined by the xc stress tensor. The stress tensor is a local nonlinear functional of two basic variables - the displacement vector and the second-rank tensor which describes the evolution of momentum in a local frame moving with Eulerian velocity. For irrotational motion and equilibrium initial state the dependence on the tensor variable reduces to that on a metrics generated by a dynamical deformation of the system.

cond-mat.str-el

Asymptotically exact dispersion relations for collective modes in a confined charged Fermi liquid

Using general local conservations laws we derive dispersion relations for edge modes in a slab of electron liquid confined by a symmetric potential. The dispersion relations are exact up to $λ^{2} q^{2}$, where $q$ is a wave vector and $λ$ is an effective screening length. For a harmonic external potential the dispersion relations are expressed in terms of the {\em exact} static pressure and dynamic shear modulus of a homogeneous liquid with the density taken at the slab core. We also derive a simple expression for the frequency shift of the dipole (Kohn) modes in nearly parabolic quantum dots in a magnetic field.

cond-mat.mes-hall

Many-body Diagrammatic Expansion for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory

A diagrammatic expansion for the dynamic exchange-correlation kernel f_xc of time dependent density functional theory is formulated. It is shown that f_xc has no singularities at Kohn-Sham transition energies in every order of the perturbation theory. However, it may diverge with the system size in extended systems. This signifies that any approximate perturbative substitute for f_xc requires a consistent perturbative treatment of the equation for the response function to avoid uncontrollable errors in the many-body corrections to excitations energies.

cond-mat

First principles elastic constants and electronic structure of alpha-Pt_2Si and PtSi

We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium structural parameters for both phases: the a and c lattice constants for alpha-Pt_2Si and the a, b, and c lattice constants and four internal structural parameters for PtSi. These results agree closely with experimental data. We have also calculated the zero-pressure elastic constants, confirming prior results for pure Pt and Si and predicting values for the six (nine) independent, non-zero elastic constants of alpha-Pt_2Si (PtSi). These calculations include a full treatment of all relevant internal displacements induced by the elastic strains, including an explicit determination of the dimensionless internal displacement parameters for the three strains in alpha-Pt_2Si for which they are non-zero. We have analyzed the trends in the calculated elastic constants, both within a given material as well as between the two silicides and the pure Pt and Si phases. The calculated electronic structure confirms that the two silicides are poor metals with a low density of states at the Fermi level, and consequently we expect that the Drude component of the optical absorption will be much smaller than in good metals such as pure Pt. This observation, combined with the topology found in the first principles spin-orbit split band structure, suggests that it may be important to include the interband contribution to the optical absorption, even in the infrared region.

cond-mat.mtrl-sci

Chemical bonding, elasticity, and valence force field models: a case study for alpha-Pt_2Si and PtSi

We have carried out a detailed study of the chemical bonding for two room-temperature stable platinum silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. An analysis of the valence electronic charge density reveals surprising evidence of covalent three-center bonds in both silicide phases, as well as two-dimensional metallic sheets in alpha-Pt_2Si. These elements of the bonding are further analyzed by constructing valence force field models using the results from recent first principles calculations of the six (nine) independent, non-zero elastic constants of alpha-Pt_2Si (PtSi). The resulting volume-, radial-, and angular-dependent force constants provide insight into the relative strength of various bonding elements as well as the trends observed in the elastic constants themselves. The valence force field analysis yields quantitative information about the nature of the chemical bonding which is not easily discernable from the more qualitative charge density plots. More generally, this study demonstrates that the detailed variations in the elastic constants of a material contain useful information about the chemical bonds which can be extracted using valence force field models. Inversely, these models also allow identification of specific elements of the chemical bonding with particular trends in the elastic constants, both within a given material and among a class of related materials.

cond-mat.mtrl-sci

Many-body diagrammatic expansion in a Kohn-Sham basis: implications for Time-Dependent Density Functional Theory of excited states

We formulate diagrammatic rules for many-body perturbation theory which uses Kohn-Sham (KS) Green's functions as basic propagators. The diagram technique allows to study the properties of the dynamic nonlocal exchange-correlation (xc) kernel $f_{xc}$. We show that the spatial non-locality of $f_{xc}$ is strongly frequency-dependent. In particular, in extended systems the non-locality range diverges at the excitation energies. This divergency is related to the discontinuity of the xc potential.

cond-mat

Generalization of k.p theory for periodic perturbations

We extend standard k.p theory to take into account periodic perturbations which are rapidly oscillating with a wavelength of a few lattice constants. Our general formalism allows us to explicitly consider the Bragg reflections due to the perturbation-induced periodicity. As an example we calculate the effective masses in the lowest two conduction bands of spontaneously ordered GaInP_2 as a function of the degree of ordering. Comparison of our results for the lowest conduction band to available experimental data and to first principle calculations shows good agreement.

cond-mat