Ab Initio Theory of Photoemission from Graphene

Angle-resolved photoemission from monolayer and bilayer graphene is studied based on an ab initio one-step theory. The outgoing photoelectron is represented by the time-reversed low energy electron diffraction (LEED) state Φ∗LEED, which is calculated using a scattering theory formulated in terms of augmented plane waves. A strong enhancement of the emission intensity is found to occur around the scattering resonances. The effect of the photoelectron scattering by the underlying substrate on the polarization dependence of the photocurrent is discussed. The constant initial state spectra I(k||,ℏω) are compared to electron transmission spectra T(E) of graphene, and the spatial structure of the outgoing waves is analyzed. It turns out that the emission intensity variations do not correlate with the structure of the T(E) spectra and are caused by rather subtle interference effects. Earlier experimental observations of the photon energy and polarization dependence of the emission intensity I(k||,ℏω) are well reproduced within the dipole approximation, and the Kohn–Sham eigenstates are found to provide a quite reasonable description of the photoemission final states.This research was funded by the Spanish Ministry of Science, Innovation and Universities (Project No. PID2019-105488GB-I00)

Spatial aspects of spin polarization of structurally split surface states in thin films with magnetic exchange and spin-orbit interaction

[EN] A theoretical study is presented of the effect of an in-plane magnetic exchange field on the band structure of centrosymmetric films of noble metals and topological insulators. Based on an ab initio relativistic k . p theory, a minimal effective model is developed that describes two coupled copies of a Rashba or Dirac electronic system residing at the opposite surfaces of the film. The coupling leads to a structural gap at F and causes an exotic redistribution of the spin density in the film when the exchange field is introduced. We apply the model to a nineteen-layer Au(111) film and to a five-quintuple-layer Sb2Te3 film. We demonstrate that at each film surface the exchange field induces spectrum distortions similar to those known for Rashba or Dirac surface states with an important difference due to the coupling: at some energies, one branch of the state loses its counterpart with the oppositely directed group velocity. This suggests that a large-angle electron scattering between the film surfaces through the interior of the film is dominant or even the only possible for such energies. The spin-density redistribution accompanying the loss of the counterpart favors this scattering channel.We acknowledge funding from the Department of Education of the Basque Government (Grant No. IT1164-19) and the Spanish Ministry of Science, Innovation, and Universities (Project No. PID2019-105488GB-I00)

Dielectric screening and band-structure effects in low-energy photoemission

5 páginas, 3 figuras.-- PACS number(s): 79.60.-i, 73.20.MfNonlocal response of the surface to the incident light is included into an ab initio one-step photoemission theory. Surface-state normal emission spectra from Be(0001) and Al(100) are calculated by a full-potential scattering method and are found to agree well with the experiment in a wide energy range. The total exciting field is obtained within the random-phase approximation for jellium as well as for one-dimensional crystal models of the two surfaces. Material dependence of the multipole plasmon mode and strong effect of band structure on the photoyield is discussed.The authors acknowledge partial support from the University of the Basque Country Grant No. GIC07IT36607 and the Spanish Ministerio de Ciencia y Tecnología Grant No. FIS2007- 66711-C02-01 .Peer reviewe

Self-limited oxide formation in Ni(111) oxidation

The oxidation of the Ni(111) surface is studied experimentally with low energy electron microscopy and theoretically by calculating the electron reflectivity for realistic models of the NiO/Ni(111) surface with an ab-initio scattering theory. Oxygen exposure at 300 K under ultrahigh-vacuum conditions leads to the formation of a continuous NiO(111)-like film consisting of nanosized domains. At 750 K, we observe the formation of a nano-heterogeneous film composed primarily of NiO(111)-like surface oxide nuclei, which exhibit virtually the same energy-dependent reflectivity as in the case of 300 K and which are separated by oxygen-free Ni(111) terraces. The scattering theory explains the observed normal incidence reflectivity R(E) of both the clean and the oxidized Ni(111) surface. At low energies R(E) of the oxidized surface is determined by a forbidden gap in the k_parallel=0 projected energy spectrum of the bulk NiO crystal. However, for both low and high temperature oxidation a rapid decrease of the reflectivity in approaching zero kinetic energy is experimentally observed. This feature is shown to characterize the thickness of the oxide layer, suggesting an average oxide thickness of two NiO layers.Comment: 10 pages (in journal format), 9 figure

Experimental realization of a three-dimensional topological insulator phase in ternary chalcogenide TlBiSe2

4 páginas, 4 figuras.-- PACS numbers: 73.20.-r, 79.60.-i.-- et al.We report the first observation of a topological surface state on the (111) surface of the ternary chalcogenide TlBiSe2 by angle-resolved photoemission spectroscopy. By tuning the synchrotron radiation energy we reveal that it features an almost ideal Dirac cone with the Dirac point well isolated from bulk continuum states. This suggests that TlBiSe2 is a promising material for realizing quantum topological transport.This work was financially supported by the JSPS Grant-in-Aid for Scientific Research (B) 20340092.Peer reviewe

Measuring the Local Twist Angle and Layer Arrangement in Van der Waals Heterostructures

The properties of Van der Waals heterostructures are determined by the twist angle and the interface between adjacent layers as well as their polytype and stacking. Here we describe the use of spectroscopic Low Energy Electron Microscopy (LEEM) and micro Low Energy Electron Diffraction ({\mu}LEED) methods to measure these properties locally. We present results on a MoS$_{2}$/hBN heterostructure, but the methods are applicable to other materials. Diffraction spot analysis is used to assess the benefits of using hBN as a substrate. In addition, by making use of the broken rotational symmetry of the lattice, we determine the cleaving history of the MoS$_{2}$ flake, i.e., which layer stems from where in the bulk

Origin of inverse Rashba-Edelstein effect detected at the Cu/Bi interface using lateral spin valves

Under the terms of the Creative Commons Attribution License 3.0 (CC-BY).The spin transport and spin-to-charge current conversion properties of bismuth are investigated using permalloy/copper/bismuth (Py/Cu/Bi) lateral spin valve structures. The spin current is strongly absorbed at the surface of Bi, leading to ultrashort spin-diffusion lengths. A spin-to-charge current conversion is measured, which is attributed to the inverse Rashba-Edelstein effect at the Cu/Bi interface. The spin-current-induced charge current is found to change direction with increasing temperature. A theoretical analysis relates this behavior to the complex spin structure and dispersion of the surface states at the Fermi energy. The understanding of this phenomenon opens novel possibilities to exploit spin-orbit coupling to create, manipulate, and detect spin currents in two-dimensional systems.This work was supported by the European Commission under the Marie Curie Actions (Grant No. 256470-ITAMOSCINOM), the SUDOE (Grant No. TRAIN2-SOE2/P1/E-280), and the European Research Council (Grant No. 257654-SPINTROS), by the Spanish MINECO under Projects No. MAT2012-37638, No. MAT2011-13099-E, No. MAT2011-27553-C02, No. MAT2014-51982-C2-1-R, No. MAT2015-69725-REDT, and No. FIS2013-48286-C2-1-P, including FEDER funds, by the Basque Government under Project No. PI2011-1, and by the Aragon Regional Government under Project No. E26. M.I. and E.V. thank the Basque Government for Ph.D. fellowships (Grants No. BFI-2011-106 and No. BFI-2010-163).Peer Reviewe