354 research outputs found
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
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.Comment: 10 pages, 8 figures, 5 table
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 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
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
- …