arXiv subjects

E. V. Chulkov

Publications and source records attributed to E. V. Chulkov.

At least 73 records · Page 4Linked to original sources

arXiv2013

New topological surface state in layered topological insulators: unoccupied Dirac cone

The unoccupied states in topological insulators Bi_2Se_3, PbSb_2Te_4, and Pb_2Bi_2Te_2S_3 are studied by the density functional theory methods. It is shown that a surface state with linear dispersion emerges in the inverted conduction band energy gap at the center of the surface Brillouin zone on the (0001) surface of these insulators. The alternative expression of Z_2 invariant allowed us to show that a necessary condition for the existence of the second Gamma Dirac cone is the presence of local gaps at the time reversal invariant momentum points of the bulk spectrum and change of parity in one of these points.

cond-mat.mtrl-sci↗

arXiv2013

Rashba split surface states in BiTeBr

Within density functional theory, we study bulk band structure and surface states of BiTeBr. We consider both ordered and disordered phases which differ in atomic order in the Te-Br sublattice. On the basis of relativistic ab-initio calculations, we show that the ordered BiTeBr is energetically preferable as compared with the disordered one. We demonstrate that both Te- and Br-terminated surfaces of the ordered BiTeBr hold surface states with a giant spin-orbit splitting. The Te-terminated surface-state spin splitting has the Rashba-type behavior with the coupling parameter α_R ~ 2 eVÅ.

cond-mat.mtrl-sci↗

arXiv2012

Unoccupied Topological States on Bismuth Chalcogenides

The unoccupied part of the band structure of topological insulators Bi$_2$Te$_{x}$Se$_{3-x}$ ($x=0,2,3$) is studied by angle-resolved two-photon photoemission and density functional theory. For all surfaces linearly-dispersing surface states are found at the center of the surface Brillouin zone at energies around 1.3 eV above the Fermi level. Theoretical analysis shows that this feature appears in a spin-orbit-interaction induced and inverted local energy gap. This inversion is insensitive to variation of electronic and structural parameters in Bi$_2$Se$_3$ and Bi$_2$Te$_2$Se. In Bi$_2$Te$_3$ small structural variations can change the character of the local energy gap depending on which an unoccupied Dirac state does or does not exist. Circular dichroism measurements confirm the expected spin texture. From these findings we assign the observed state to an unoccupied topological surface state.

cond-mat.mes-hall↗

arXiv2012

Observation of a Highly Spin Polarized Topological Surface State in GeBi$_{2}$Te$_{4}$

Spin polarization of a topological surface state for GeBi$_2$Te$_4$, the newly discovered three-dimensional topological insulator, has been studied by means of the state of the art spin- and angle-resolved photoemission spectroscopy. It has been revealed that the disorder in the crystal has a minor effect on the surface state spin polarization and it exceeds 75% near the Dirac point in the bulk energy gap region ($\sim$180 meV). This new finding for GeBi$_{2}$Te$_{4}$ promises not only to realize a highly spin polarized surface isolated transport but to add new functionality to its thermoelectric and thermomagnetic properties.

cond-mat.mes-hall↗

arXiv2012

Topological Surface States with Persistent High Spin Polarization across Dirac Point in Bi$_{2}$Te$_{2}$Se and Bi$_{2}$Se$_{2}$Te

Helical spin textures with the marked spin polarizations of topological surface states have been firstly unveiled by the state-of-the-art spin- and angle-resolved photoemission spectroscopy for two promising topological insulators Bi$_2$Te$_2$Se and Bi$_2$Se$_2$Te. The highly spin-polarized natures are found to be persistent across the Dirac point in both compounds. This novel finding paves a pathway to extending their utilization of topological surface state for future spintronic applications.

cond-mat.mes-hall↗

arXiv2012

Electron-phonon relaxation and excited electron distribution in zinc oxide and anatase

We propose a first-principle method for evaluations of the time-dependent electron distribution function of excited electrons in the conduction band of semiconductors. The method takes into account the excitations of electrons by external source and the relaxation to the bottom of conduction band via electron-phonon coupling. The methods permits calculations of the non-equilibrium electron distribution function, the quasi-stationary distribution function with steady-in-time source of light, the time of setting of the quasi-stationary distribution and the time of energy loss via relaxation to the bottom of conduction band. The actual calculations have been performed for titanium dioxide in the anatase structure and zinc oxide in the wurtzite structure. We find that the quasi-stationary electron distribution function for ZnO is a fermi-like curve that rises linearly with increasing excitation energy whereas the analogous curve for anatase consists of a main peak and a shoulder. The calculations demonstrate that the relaxation of excited electrons and the setting of the quasi-stationary distribution occur within the time no more than 500 fsec for ZnO and 100 fsec for anatase. We also discuss the applicability of the effective phonon model with energy-independent electron-phonon transition probability. We find that the model only reproduces the trends in changing of the characteristic times whereas the precision of such calculations is not high. The rate of energy transfer to phonons at the quasi-stationary electron distribution also have been evaluated and the effect of this transfer on the photocatalyses has been discussed. We found that for ZnO this rate is about 5 times less than in anatase.

cond-mat.mtrl-sci↗

arXiv2012

Experimental verification of PbBi$_{2}$Te$_{4}$ as a 3D topological insulator

The first experimental evidence is presented of the topological insulator state in PbBi$_{2}$Te$_{4}$. A single surface Dirac cone is observed by angle-resolved photoemission spectroscopy (ARPES) with synchrotron radiation. Topological invariants $\mathbb{Z}_2$ are calculated from the {\it ab initio} band structure to be 1; (111). The observed two-dimensional iso-energy contours in the bulk energy gap are found to be the largest among the known three-dimensional topological insulators. This opens a pathway to achieving a sufficiently large spin current density in future spintronic devices.

cond-mat.mes-hall↗

arXiv2011

Relocation of the topological surface state of Bi$_{2}$Se$_{3}$ beneath the surface by Ag intercalation

We studied the Ag-intercalated 3D topological insulator Bi$_{2}$Se$_{3}$ by scanning tunneling microscopy/spectroscopy and angle-resolved photoemission spectroscopy, combined with a first principles calculations. We demonstrate that silver atoms deposited on the surface of Bi$_{2}$Se$_{3}$ are intercalated between the quintuple layer (QL) units of the crystal, causing a expansion of the van der Waals gaps and the detachment of topmost QLs from the bulk crystal. This leads to a relocation (in the real space) of the the topological state beneath the detached quintuple layers, accompanied by the emergence of parabolic and "M-shaped" trivial bands localized above the relocated topological states. These novel findings open a pathway to the engineering of Dirac fermions shielded from the ambient contamination and may facilitate the realization of fault-tolerant quantum devices.

cond-mat.mes-hall↗

arXiv2011

Quasiparticle interference on the surface of 3D topological insulator Bi$_{2}$Se$_{3}$ induced by cobalt adatom in the absence of ferromagnetic ordering

Quasiparticle interference induced by cobalt adatoms on the surface of the topological insulator Bi$_{2}$Se$_{3}$ is studied by scanning tunneling microscopy, angle-resolved photoemission spectroscopy and X-ray magnetic circular dichroism. It is found that Co atoms are selectively adsorbed on top of Se sites and act as strong scatterers at the surface, generating anisotropic standing waves. A long-range magnetic order is found to be absent, and the surface state Dirac cone remains gapless. The anisotropy of the standing wave is ascribed to the heavily warped iso-energy contour of unoccupied states, where the scattering is allowed due to a non-zero out-of-plane spin.

cond-mat.mtrl-sci↗

arXiv2011

Surface Scattering via Bulk Continuum States in the 3D Topological Insulator Bi$_{2}$Se$_{3}$

We have performed scanning tunneling microscopy and differential tunneling conductance ($dI/dV$) mapping for the surface of the three dimensional topological insulator Bi$_{2}$Se$_{3}$. The fast Fourier transformation applied to the $dI/dV$ image shows an electron interference pattern near Dirac node despite the general belief that the backscattering is well suppressed in the bulk energy gap region. The comparison of the present experimental result with theoretical surface and bulk band structures shows that the electron interference occurs through the scattering between the surface states near the Dirac node and the bulk continuum states.

cond-mat.mes-hall↗

arXiv2011

Energy Shift and Wavefunction Overlap of Metal-Organic Interface-States

The properties of Shockley-type interface states between $π$-conjugated organic molecular layers and metal surfaces are investigated by time-resolved two-photon photoemission experiments and density functional theory. For perylene- and naphthalene-tetracarboxylic acid dianhydride (PTCDA and NTCDA) adsorbed on Ag(111), a common mechanism of formation of the interface state from the partly occupied surface state of the bare Ag(111) is revealed. The energy position is found to be strongly dependent on the distance of the molecular carbon rings from the metal and their surface density. Bending of the carboxyl groups enhances the molecular overlap of the interface state.

cond-mat.other↗

arXiv2011

New interpretation of the origin of 2DEG states at the surface of layered topological insulators

On the basis of relativistic ab-initio calculations we show that the driving mechanism of simultaneous emergence of parabolic and M-shaped 2D electron gas (2DEG) bands at the surface of layered topological insulators as well as Rashba-splitting of the former states is an expansion of van der Waals (vdW) spacings caused by intercalation of metal atoms or residual gases. The expansion of vdW spacings and emergence of the 2DEG states localized in the (sub)surface region are also accompanied by a relocation of the topological surface state to the lower quintuple layers, that can explain the absence of interband scattering found experimentally.

cond-mat.mtrl-sci↗

arXiv2010

First principles quasiparticle damping rates in bulk lead

First principles calculations of the damping rates (inverse inelastic lifetimes) of low energy quasiparticles in bulk Pb are presented. Damping rates are obtained both for excited electrons and holes with energies up to 8 eV on a set of k vectors throughout the Brillouin zone (BZ). Strong localization effects in the calculated lifetimes are found. Averaged over the BZ inelastic lifetimes versus quasiparticle energy are reported as well. In addition, the effect of the spin-orbit induced splitting in the band structure on the calculated lifetimes in Pb is investigated.

cond-mat.mtrl-sci↗

arXiv2010

Quasiparticle dynamics in ferromagnetic compounds of the Co-Fe and Ni-Fe systems

We report a theoretical study of the quasiparticle lifetime and the quasiparticle mean free path caused by inelastic electron-electron scattering in ferromagnetic compounds of the Co-Fe and Ni-Fe systems. The study is based on spin-polarized calculations, which are performed within the $GW$ approximation for equiatomic and Co- and Ni-rich compounds, as well as for their constituents. We mainly focus on the spin asymmetry of the quasiparticle properties, which leads to the spin-filtering effect experimentally observed in spin-dependent transport of hot electrons and holes in the systems under study. By comparing with available experimental data on the attenuation length, we estimate the contribution of the inelastic mean free path to the latter.

cond-mat.mtrl-sci↗

arXiv2010

Inelastic decay rate of quasiparticles in a two-dimensional spin-orbit coupled electron system

We present a study of the inelastic decay rate of quasiparticles in a two-dimensional electron gas with spin-orbit interaction. The study is done within the G0W0 approximation. The spin-orbit interaction is taken in the most general form that includes both Rashba and Dresselhaus contributions linear in magnitude of the electron 2D momentum. Spin-orbit interaction effect on the inelastic decay rate is examined at different parameters characterizing the interaction strength in the electron gas.

cond-mat.other↗

arXiv2010

Ab initio study of origin and properties of a metal-organic interface state of the PTCDA/Ag(111) system

We present a detailed study of a monolayer film of 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on Ag(111) (the PTCDA/Ag(111) system). The study is done within density functional theory with the use of the periodic slab model. The slab is chosen to contain a PTCDA monolayer film on a silver thin film of different thicknesses (6, 9, and 12 layers) with the (111) orientation. We show that one of two surface states of the pure Ag(111) films transforms into an unoccupied interface state due to the adsorbate-substrate interaction. The relation of the resulting state to the unoccupied state that has been experimentally observed in the PTCDA/Ag(111) system by scanning tunneling and two photon photoemission spectroscopy is discussed.

cond-mat.mtrl-sci↗

arXiv2010

Potential Energy Landscape for hot electrons in periodically nanostructured graphene

We explore the spatial variations of the unoccupied electronic states of graphene epitaxially grown on Ru(0001) and observed three unexpected features: the first graphene image state is split in energy, unlike all other image states, the split state does not follow the local work function modulation, and a new interfacial state at +3 eV appears on some areas of the surface. These results show the system behaves as a self-organized periodic array of quantum dots.

cond-mat.mes-hall↗

arXiv2009

Ab initio calculation of low-energy collective charge-density excitations in MgB2

We present {\it ab-initio} time-dependent density-functional theory calculation results for low-energy collective electron excitations in $\textrm{MgB}_2$. The existence of a long-lived collective excitation corresponding to coherent charge density fluctuations between the boron $σ$- and $π$- bands ($σπ$ mode) is demonstrated. This mode has a sine-like oscillating dispersion for energies below 0.5 eV. At even lower energy we find another collective mode ($σσ$ mode). We show the strong impact of local-field effects on dielectric functions in MgB$_2$. These effects account for the long q-range behavior of the modes. We discuss the physics that these collective excitations bring to the energy region typical for lattice vibrations.

cond-mat.supr-con↗