The quasiparticle band gap in the topological insulator Bi2Te3

We present a theoretical study of dispersion of states which form the bulk band-gap edges in the three-dimensional topological insulator Bi2Te3. Within density functional theory, we analyze the effect of atomic positions varying within the error range of the available experimental data and approximation chosen for the exchange-correlation functional on the bulk band gap and k-space location of valence- and conduction-band extrema. For each set of the positions with different exchange-correlation functionals, we show how many-body corrections calculated within a one-shot GW approach affect the mentioned characteristics of electronic structure of Bi2Te3. We thus also illustrate to what degree the one-shot GW results are sensitive to the reference one-particle band structure in the case of bismuth telluride. We found that for this topological insulator the GW corrections enlarge the fundamental band gap and for certain atomic positions and reference band structure bring its value in close agreement with experiment.Comment: 12 pages, 6 figures, 5 table

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 \alpha_R ~ 2 eV\AA.Comment: 8 pages, 7 figure

Spin-helical Dirac states in graphene induced by polar-substrate surfaces with giant spin-orbit interaction: a new platform for spintronics

Spintronics, or spin electronics, is aimed at efficient control and manipulation of spin degrees of freedom in electron systems. To comply with demands of nowaday spintronics, the studies of electron systems hosting giant spin-orbit-split electron states have become one of the most important directions providing us with a basis for desirable spintronics devices. In construction of such devices, it is also tempting to involve graphene, which has attracted great attention because of its unique and remarkable electronic properties and was recognized as a viable replacement for silicon in electronics. In this case, a challenging goal is to make graphene Dirac states spin-polarized. Here, we report on absolutely new promising pathway to create spin-polarized Dirac states based on coupling of graphene and polar-substrate surface states with giant Rashba-type spin-splitting. We demonstrate how the spin-helical Dirac states are formed in graphene deposited on the surface of BiTeCl. This coupling induces spin separation of the originally spin-degenerate graphene states and results in fully helical in-plane spin polarization of the Dirac electrons.Comment: 5 pages, 3 figure

Many-body effects on the Rashba-type spin splitting in bulk bismuth tellurohalides

We report on many-body corrections to one-electron energy spectra of bulk bismuth tellurohalides---materials that exhibit a giant Rashba-type spin splitting of the band-gap edge states. We show that the corrections obtained in the one-shot $GW$ approximation noticeably modify the spin-orbit-induced spin splitting evaluated within density functional theory. We demonstrate that taking into account many-body effects is crucial to interpret the available experimental data.Comment: 6 pages, 1 figur

Pressure effects on crystal and electronic structure of bismuth tellurohalides

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

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.Comment: 5 pages, 4 figure

Inelastic Decay of Electrons in the Shockley-type Metal-Organic Interface States

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.Comment: 8 pages, 5 figure