No Arabic abstract
The electronic structure of Si(110)16 x 2 double-domain, single-domain and 1 x 1 surfaces have been investigated using spin- and angle-resolved photoemission at sample temperatures of 77 K and 300 K. Angle-resolved photoemission was conducted using horizontally- and vertically-polarised 60 eV and 80 eV photons. Band-dispersion maps revealed four surface states ($S_1$ to $S_4$) which were assigned to silicon dangling bonds on the basis of measured binding energies and photoemission intensity changes between horizontal and vertical light polarisations. Three surface states ($S_1$, $S_2$ and $S_4$), observed in the Si(110)16 x 2 reconstruction, were assigned to Si adatoms and Si atoms present at the edges of the corrugated terrace structure. Only one of the four surface states, $S_3$, was observed in both the Si(110)16 x 2 and 1 x 1 band maps and consequently attributed to the pervasive Si zigzag chains that are components of both the Si(110)16 x 2 and 1 x 1 surfaces. A state in the bulk-band region was attributed to an in-plane bond. All data were consistent with the adatom-buckling model of the Si(110)16 x 2 surface. Whilst room temperature measurements of $P_y$ and $P_z$ were statistically compatible with zero, $P_x$ measurements of the enantiomorphic A-type and B-type Si(110)16 x 2 surfaces gave small average polarisations of around 1.5% that were opposite in sign. Further measurements at 77 K on A-type Si(110)16 x 2 surface gave a smaller value of +0.3%. An upper limit of $sim1%$ may thus be taken for the longitudinal polarisation.
We report high resolution angle-resolved photoemission spectroscopy (ARPES) studies of the electronic structure of BaFe$_2$As$_2$, which is one of the parent compounds of the Fe-pnictide superconductors. ARPES measurements have been performed at 20 K and 300 K, corresponding to the orthorhombic antiferromagnetic phase and the tetragonal paramagnetic phase, respectively. Photon energies between 30 and 175 eV and polarizations parallel and perpendicular to the scattering plane have been used. Measurements of the Fermi surface yield two hole pockets at the $Gamma$-point and an electron pocket at each of the X-points. The topology of the pockets has been concluded from the dispersion of the spectral weight as a function of binding energy. Changes in the spectral weight at the Fermi level upon variation of the polarization of the incident photons yield important information on the orbital character of the states near the Fermi level. No differences in the electronic structure between 20 and 300 K could be resolved. The results are compared with density functional theory band structure calculations for the tetragonal paramagnetic phase.
The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, we study the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces using a combination of density functional theory (DFT) and angle-resolved photoemission spectroscopy (ARPES). We were able to perform large-scale first principles simulations and capture effects of different surface reconstructions by using DFT calculations with a machine-learned Hubbard U correction [npj Comput. Mater. 6, 180 (2020)]. To facilitate direct comparison with ARPES results, we implemented a bulk unfolding scheme by projecting the calculated band structure of a supercell surface slab model onto the bulk primitive cell. For all three surfaces, we find a good agreement between DFT calculations and ARPES. For InAs(001), the simulations clarify the effect of the surface reconstruction. Different reconstructions are found to produce distinctive surface states. For InAs(111) and InSb(110), the simulations help elucidate the effect of oxidation. Owing to larger charge transfer from As to O than from Sb to O, oxidation of InAs(111) leads to significant band bending and produces an electron pocket, whereas oxidation of InSb(110) does not. Our combined theoretical and experimental results may inform the design of quantum devices based on InAs and InSb semiconductors, e.g., topological qubits utilizing the Majorana zero modes.
The electronic structure of $p$-type doped BiTe is studied by angle resolved photoemission spectroscopy (ARPES) to experimentally confirm the mechanism responsible for the high thermoelectric figure of merit. Our ARPES study shows that the band edges are located off the $Gamma$-Z line in the Brillouin zone, which provides direct observation that the spin-orbit interaction is a key factor to understand the electronic structure and the corresponding thermoelectric properties of BiTe. Successive time dependent ARPES measurement also reveals that the electron-like bands crossing E$_F$ near the $underline{Gamma}$ point are formed in an hour after cleaving the crystals. We interpret these as surface states induced by surface band bending, possibly due to quintuple inter-layer distance change of BiTe.
Electronic structure of single crystalline Ba(Zn$_{0.875}$Mn$_{0.125}$)$_{2}$As$_{2}$, parent compound of the recently founded high-temperature ferromagnetic semiconductor, was studied by high-resolution photoemission spectroscopy (ARPES). Through systematically photon energy and polarization dependent measurements, the energy bands along the out-of-plane and in-plane directions were experimentally determined. Except the localized states of Mn, the measured band dispersions agree very well with the first-principle calculations of undoped BaZn$_{2}$As$_{2}$. A new feature related to Mn 3d states was identified at the binding energies of about -1.6 eV besides the previously observed feature at about -3.3 eV. We suggest that the hybridization between Mn and As orbitals strongly enhanced the density of states around -1.6 eV. Although our resolution is much better compared with previous soft X-ray photoemission experiments, no clear hybridization gap between Mn 3d states and the valence bands proposed by previous model calculations was detected.
Continuing the photoemission study begun with the work of Opeil et al. [Phys. Rev. B textbf{73}, 165109 (2006)], in this paper we report results of an angle-resolved photoemission spectroscopy (ARPES) study performed on a high-quality single-crystal $alpha$-uranium at 173 K. The absence of surface-reconstruction effects is verified using X-ray Laue and low-energy electron diffraction (LEED) patterns. We compare the ARPES intensity map with first-principles band structure calculations using a generalized gradient approximation (GGA) and we find good correlations with the calculated dispersion of the electronic bands.