[Show abstract][Hide abstract]ABSTRACT: Based on ab initio calculations, we show that quantum spin Hall insulator (QSHI) phase can be realized in the ultra thin films constructed from a trivial band insulator with strong spin-orbit coupling. The thinnest QSHI with an inverted gap wide enough for practical applications is found to be a single centrosymmetric sextuple layer (SL) built out of two inversely stacked non-centrosymmetric BiTeI trilayers. Such an SL turns out to be the structure element of a new artificially designed three-dimensional topological insulator Bi$_2$Te$_2$I$_2$. From ab initio wave functions, we derive a small-size k$\cdot$p Hamiltonian having a physically transparent and compact form to describe the thin films and bulk crystal of Bi$_2$Te$_2$I$_2$. Furthermore, we reveal strong limitations of the predictive capabilities of the widely used 4-band k$\cdot$p model of TIs.
[Show abstract][Hide abstract]ABSTRACT: We study the possibility of pressure-induced transitions from a normal semiconductor to a topological insulator (TI) in bismuth tellurohalides using density functional theory and tight-binding method. In BiTeI this transition is realized through the formation of an intermediate phase, a Weyl semimetal, that leads to modification of surface state dispersions. In the topologically trivial phase, the surface states exhibit a Bychkov-Rashba type dispersion. The Weyl semimetal phase exists in a narrow pressure interval of 0.2 GPa. After the Weyl semimetal--TI transition occurs, the surface electronic structure is characterized by gapless states with linear dispersion. The peculiarities of the surface states modification under pressure depend on the band-bending effect. We have also calculated the frequencies of Raman active modes for BiTeI in the proposed high-pressure crystal phases in order to compare them with available experimental data. Unlike BiTeI, in BiTeBr and BiTeCl the topological phase transition does not occur. In BiTeBr, the crystal structure changes with pressure but the phase remains a trivial one. However, the transition appears to be possible if the low-pressure crystal structure is retained. In BiTeCl under pressure, the topological phase does not appear up to 18 GPa due to a relatively large band gap width in this compound.
[Show abstract][Hide abstract]ABSTRACT: We study the effect of the Fermi surface anisotropy on Majorana modes along a superconductor/ ferromagnetic insulator (S/FI) boundary, formed on the surface of a three-dimensional topological insulator. In the previous works this problem was treated with a simplified Hamiltonian, describing an isotropic Dirac cone dispersion. This approximation is only valid near the Dirac point. However, in topological insulators the chemical potential often lies well above this point, where the Dirac cone is strongly anisotropic and its constant energy contour has a snowflake shape. Taking this shape into account we have found that the S/FI boundary should be properly aligned with respect to the snowflake constant energy contour to get the Majorana bound state at the boundary. If the boundary is placed arbitrary, the Majorana bound state is absent. We believe these findings are important for the experimental observation of elusive Majorana fermions.
[Show abstract][Hide abstract]ABSTRACT: The geometrical and electronic properties of the monolayer (ML) of tetracene (Tc) molecules on Ag(111) are systematically investigated by means of DFT calculations with the use of localized basis set. The bridge and hollow adsorption positions of the molecule in the commensurate $\gamma$-Tc/Ag(111) are revealed to be the most stable and equally favorable irrespective to the approximation chosen for the exchange-correlation functional. The binding energy is entirely determined by the long-range dispersive interaction. The former lowest unoccupied orbital remains being unoccupied in the case of $\gamma$-Tc/Ag(111) as well as in the $\alpha$-phase with increased coverage. The unit cell of the $\alpha$-phase with point-on-line registry was adapted for calculations based on the available experimental data and the computed structures of the $\gamma$-phase. The calculated position of the Tc/Ag(111) interface state is found to be noticeably dependent on the lattice constant of the substrate, however its energy shift with respect to the Shockley surface state of the unperturbed clean side of the slab is sensitive only to the adsorption distance and in good agreement with the experimentally measured energy shift.
[Show abstract][Hide abstract]ABSTRACT: Spin-polarized two-dimensional electron states (2DESs) at surfaces and interfaces of
magnetically active materials attract immense interest because of the idea of
exploiting fermion spins rather than charge in next generation electronics. Applying
angle-resolved photoelectron spectroscopy, we show that the silicon surface of
GdRh2Si2 bears two distinct 2DESs, one being a Shockley
surface state, and the other a Dirac surface resonance. Both are subject to strong
exchange interaction with the ordered 4f-moments lying underneath the
Si-Rh-Si trilayer. The spin degeneracy of the Shockley state breaks down below
~90 K, and the splitting of the resulting subbands saturates
upon cooling at values as high as ~185 meV. The spin
splitting of the Dirac state becomes clearly visible around
~60 K, reaching a maximum of
~70 meV. An abrupt increase of surface magnetization at
around the same temperature suggests that the Dirac state contributes significantly
to the magnetic properties at the Si surface. We also show the possibility to tune
the properties of 2DESs by depositing alkali metal atoms. The unique
temperature-dependent ferromagnetic properties of the Si-terminated surface in
GdRh2Si2 could be exploited when combined with functional
adlayers deposited on top for which novel phenomena related to magnetism can be
Full-text available · Article · May 2016 · Scientific Reports
[Show abstract][Hide abstract]ABSTRACT: We report an ab initio study of the effect of hydrostatic pressure and uniaxial strain on electronic properties of KNa 2 Bi, a cubic bialkali bismuthide. It is found that this zero-gap semimetal with an inverted band structure at the Brillouin zone center can be driven into various topological phases under proper external pressure. We show that upon hydrostatic compression KNa 2 Bi turns into a trivial semiconductor with a conical Dirac-type dispersion of electronic bands at the point of the topological transition while the breaking of cubic symmetry by applying a uniaxial strain converts the compound into a topological insulator or into a three-dimensional Dirac semimetal with nontrivial surface Fermi arcs depending on the sign of strain. The calculated phonon dispersions show that KNa 2 Bi is dynamically stable both in the cubic structure (at any considered pressures) and in the tetragonal phase (under uniaxial strain).
Full-text available · Article · Apr 2016 · Scientific Reports
[Show abstract][Hide abstract]ABSTRACT: The specific features of the electronic and spin structures of a triple topological insulator Bi2Te2.4Se0.6, which is characterized by high-efficiency thermoelectric properties, have been studied with the use of angular- and spin-resolved photoelectron spectroscopy and compared with theoretical calculations in the framework of the density functional theory. It has been shown that the Fermi level for Bi2Te2.4Se0.6 falls outside the band gap and traverses the topological surface state (the Dirac cone). Theoretical calculations of the electronic structure of the surface have demonstrated that the character of distribution of Se atoms on the Te–Se sublattice practically does not influence the dispersion of the surface topological electronic state. The spin structure of this state is characterized by helical spin polarization. Analysis of the Bi2Te2.4Se0.6 surface by scanning tunnel microscopy has revealed atomic smoothness of the surface of a sample cleaved in an ultrahigh vacuum, with a lattice constant of ~4.23 Å. Stability of the Dirac cone of the Bi2Te2.4Se0.6 compound to deposition of a Pt monolayer on the surface is shown.
Full-text available · Article · Apr 2016 · Physics of the Solid State
[Show abstract][Hide abstract]ABSTRACT: Equilibrium lengths and binding energies, vibrational frequencies, width of the HOMO–LUMO gap, and the magnetic anisotropy energies for one- and two-component dimers of heavy p elements of Groups IV (Sn, Pb), V (Sb, Bi), and VI (Se, Te) with a pronounced relativistic effect have been calculated with the use of the formalism of the density functional theory. It has been shown that it is necessary to take into account the spin–orbit coupling, which significantly affects the energy parameters of clusters. The analysis of the data obtained has revealed that the Pb–Te, Pb–Se, Sn–Te, and Sn–Se dimers have the widest gap at the Fermi level and the lowest reactivity. The magnetic anisotropy energy has been calculated for all single- and doublecomponent dimers and the direction of the easy magnetization axis has been determined.
[Show abstract][Hide abstract]ABSTRACT: Weyl fermions have recently been observed in several time-reversal invariant semimetals and photonics materials with broken inversion symmetry. These systems are expected to have exotic transport properties such as the chiral anomaly. However, most discovered Weyl materials posses a substantial number of Weyl nodes close to the Fermi level that affect the electronic structure and transport properties. Here we predict for the first time a new family of Weyl systems defined by broken time reversal symmetry, namely, Co-based magnetic Heusler materials XCo2Z (X=V,Zr,Nb,Ti,Hf, Z=Si,Ge,Sn), VCo2Al and VCo2Ga. These compounds are ferromagnetic: using first principle ab-initio calculations we find that the energetically most favorable magnetic axis is , consistent with our experimental measurements of the synthesized materials. This has a fundamental effect on the electronic structure of the bands around the Fermi level: a symmetry eigenvalue analysis results in the prediction of low number of Weyl nodes along the magnetic axis, related by inversion symmetry. When alloyed, these materials exhibit only two Weyl nodes at the Fermi level - the minimum number possible in a condensed matter system. The Weyl nodes are separated by a large distance (of order 2\pi) in the Brillouin zone, giving rise to well-defined Fermi arcs that are also calculated. This discovery provides a way to the realizing the hydrogen atom of Weyl materials and opens the gate for potential transport applications.
[Show abstract][Hide abstract]ABSTRACT: Topological crystalline insulators are a type of topological insulators whose topological surface states are protected by a crystal symmetry, thus the surface gap can be tuned by applying strain or an electric field. In this paper we predict by means of ab initio calculations a new phase of Bi which is a topological crystalline insulator characterized by a mirror Chern number nM = −2, but not a strong topological insulator. This system presents an exceptional property: at the (001) surface its Dirac cones are pinned at the surface high-symmetry points. As a consequence they are also protected by time-reversal symmetry and can survive against weak disorder even if in-plane mirror symmetry is broken at the surface. Taking advantage of this dual protection, we present a strategy to tune the band-gap based on a topological phase transition unique to this system. Since the spin-texture of these topological surface states reduces the back-scattering in carrier transport, this effective band-engineering is expected to be suitable for electronic and optoelectronic devices with reduced dissipation.
Full-text available · Article · Feb 2016 · Scientific Reports
[Show abstract][Hide abstract]ABSTRACT: Strong topological insulators (TIs) support topological surfaces states on any crystal surface. In contrast, a weak, time-reversal-symmetry-driven TI with at least one non-zero v1, v2, v3 ℤ2 index should host spin-locked topological surface states on the surfaces that are not parallel to the crystal plane with Miller indices (v1 v2 v3). On the other hand, mirror symmetry can protect an even number of topological states on the surfaces that are perpendicular to a mirror plane. Various symmetries in a bulk material with a band inversion can independently preordain distinct crystal planes for realization of topological states. Here we demonstrate the first instance of coexistence of both phenomena in the weak 3D TI Bi2TeI which (v1 v2 v3) surface hosts a gapless spin-split surface state protected by the crystal mirror-symmetry. The observed topological state has an even number of crossing points in the directions of the 2D Brillouin zone due to a non-TRIM bulk-band inversion. Our findings shed light on hitherto uncharted features of the electronic structure of weak topological insulators and open up new vistas for applications of these materials in spintronics.
Full-text available · Article · Feb 2016 · Scientific Reports
[Show abstract][Hide abstract]ABSTRACT: The equilibrium atomic structure and the phonon spectra of a submonolayer (θ = 0.5 monolayer) Ni film deposited on the surface of Cu(100) are calculated using the potentials obtained by the embedded atom method. We consider atomic relaxation, the vibrational state density distribution on Ni and substrate atoms, and polarization of vibrational modes. Variation of the phonon spectrum upon segregation of Cu atoms on the film surface is considered. It is shown that mixing of vibrations of Ni adatoms with vibrations of substrate atoms occurs in the entire frequency range, leading to a frequency shift of the vibrational modes of the substrate and to the occurrence of new vibrational states atypical of a clean surface. The Cu(100)–c(2 × 2)–Ni structure is dynamically stabler when placed in the subsurface layer of the substrate.
Article · Feb 2016 · Journal of Experimental and Theoretical Physics
[Show abstract][Hide abstract]ABSTRACT: We present a theoretical study of lifetimes of interface states (IS) on
metal-organic interfaces PTCDA/Ag(111), NTCDA/Ag(111), PFP/Ag(111), and
PTCDA/Ag(100), describing and explaining the recent experimental data. By means
of unfolding the band structure of one of the interfaces under study onto the
Ag(111) Brillouin zone we demonstrate, that the Brillouin zone folding upon
organic monolayer deposition plays a minor role in the phase space for electron
decay, and hence weakly affects the resulting lifetimes. The presence of the
unoccupied molecular states below the IS gives a small contribution to the IS
decay rate mostly determined by the change of the phase space of bulk states
upon the energy shift of the IS. The calculated lifetimes follow the
experimentally observed trends. In particular, we explain the trend of the
unusual increase of the IS lifetimes with rising temperature.
Full-text available · Article · Dec 2015 · Physical Review B
[Show abstract][Hide abstract]ABSTRACT: In the framework of an effective functional approach based on the k · p method, we study the combined effect of an interface potential and a thickness of a three-dimensional (3D) topological insulator (TI) thin film on the spin Hall conductivity in layered heterostructures comprising TI and normal insulator (NI) materials. We derive an effective two-dimensional (2D) Hamiltonian of a 3D TI thin film sandwiched between two NI slabs and define the applicability limits of approximations used. The energy gap and mass dispersion in the 2D Hamiltonian, originated from the hybridization between TI/NI interfacial bound electron states at the opposite boundaries of a TI film, are demonstrated to change sign with the TI film thickness and the interface potential strength. Finally, we argue that the spin Hall conductivity can efficiently be tuned varying the interface potential characteristics and TI film thickness.
Full-text available · Article · Dec 2015 · JETP Letters
[Show abstract][Hide abstract]ABSTRACT: We develop a theory of energy relaxation in semiconductors and insulators
highly excited by the long-acting external irradiation. We derive the equation
for the non-equilibrium distribution function of excited electrons. The
solution for this function breaks up into the sum of two contributions. The
low-energy contribution is concentrated in a narrow range near the bottom of
the conduction band. It has the typical form of a Fermi distribution with an
effective temperature and chemical potential. The effective temperature and
chemical potential in this low-energy term are determined by the intensity of
carriers' generation, the speed of electron-phonon relaxation, rates of
inter-band recombination and electron capture on the defects. In addition,
there is a substantial high-energy correction. This high-energy 'tail' covers
largely the conduction band. The shape of the high-energy 'tail' strongly
depends on the rate of electron-phonon relaxation but does not depend on the
rates of recombination and trapping. We apply the theory to the calculation of
a non-equilibrium distribution of electrons in irradiated GaN. Probabilities of
optical excitations from the valence to conduction band and electron-phonon
coupling probabilities in GaN were calculated by the density functional
perturbation theory. Our calculation of both parts of distribution function in
gallium nitride shows that when the speed of electron-phonon scattering is
comparable with the rate of recombination and trapping then the contribution of
the non-Fermi 'tail' is comparable with that of the low-energy Fermi-like
component. So the high-energy contribution can affect essentially the charge
transport in the irradiated and highly doped semiconductors.
[Show abstract][Hide abstract]ABSTRACT: The N-terminal scheme is considered for studying the contribution of edge states to the response of a two-dimensional topological insulator. A universal distribution of the nonlocal resistance between terminals is determined in the ballistic transport approach. The calculated responses are identical to experimentally observed values. The spectral properties of surface electronic states in Weyl semimetals are also studied. The density of surface states is accurately determined. The universal behavior of these characteristics is a distinctive feature of the considered Dirac materials which can be used in practical applications.
[Show abstract][Hide abstract]ABSTRACT: We have investigated plasmonic excitations at the surface of Bi2Se3 (0001) via high-resolution electron energy loss spectroscopy. For low parallel momentum transfer q∥, the loss spectrum shows a distinctive feature peaked at 104 meV. This mode varies weakly with q∥. The behavior of its intensity as a function of primary energy and scattering angle indicates that it is a surface plasmon. At larger momenta (q∥ ∼ 0.04 Å−1), an additional peak, attributed to the Dirac plasmon, becomes clearly defined in the loss spectrum. Momentum-resolved loss spectra provide evidence of the mutual interaction between the surface plasmon and the Dirac plasmon of Bi2Se3. The proposed theoretical model accounting for the coexistence of three-dimensional doping electrons and two-dimensional Dirac fermions accurately represents the experimental observations. The results reveal novel routes for engineering plasmonic devices based on topological insulators.
Full-text available · Article · Nov 2015 · Physical Review Letters
[Show abstract][Hide abstract]ABSTRACT: The modification of the graphene spin structure is of interest for novel possibilities of application of graphene in spintronics. The most exciting of them demand not only high value of spin-orbit splitting of the graphene states, but non-Rashba behavior of the splitting and spatial modulation of the spin-orbit interaction. In this work we study the spin and electronic structure of graphene on Ir(111) with intercalated Pt monolayer. Pt interlayer does not change the 9.3 × 9.3 superlattice of graphene, while the spin structure of the Dirac cone becomes modified. It is shown that the Rashba splitting of the π state is reduced, while hybridization of the graphene and substrate states leads to a spin-dependent avoided-crossing effect near the Fermi level. Such a variation of spin-orbit interaction combined with the superlattice effects can induce a topological phase in graphene.
Full-text available · Article · Oct 2015 · Phys Rev B. Solid State
[Show abstract][Hide abstract]ABSTRACT: We propose a way to break the time-reversal symmetry at the surface of a three-dimensional topological insulator that combines features of both surface magnetic doping and magnetic proximity effect. Based on the possibility of organizing an ordered array of local magnetic moments by inserting them into a two-dimensional matrix of organic ligands, we study the magnetic coupling and electronic structure of such metal-organic coordination networks on a topological insulator surface from first principles. In this way, we find that both Co and Cr centers, linked by the tetracyanoethylenelike organic ligand, are coupled ferromagnetically and, depending on the distance to the topological insulator substrate, can yield a magnetic proximity effect. This latter leads to the Dirac point gap opening indicative of the time-reversal symmetry breaking.
Full-text available · Article · Oct 2015 · Physical Review B