Different from the two-dimensional (2D) topological insulator, the 2D topological crystalline insulator (TCI) phase disappears when the mirror symmetry is broken, e.g., upon placing on a substrate. Here, based on a new family of 2D TCIs - SnTe and Pb
Te monolayers - we theoretically predict the realization of the quantum anomalous Hall effect with Chern number C = 2 even when the mirror symmetry is broken. Remarkably, we also demonstrate that the considered materials retain their large-gap topological properties in quantum well structures obtained by sandwiching the monolayers between NaCl layers. Our results demonstrate that the TCIs can serve as a seed for observing robust topologically non-trivial phases.
The band structure, intra- and interband scattering processes of the electrons at the surface of a bismuth-bilayer on Bi$_2$Se$_3$ have been experimentally investigated by low-temperature Fourier-transform scanning tunneling spectroscopy. The observe
d complex quasiparticle interference patterns are compared to a simulation based on the spin-dependent joint density of states approach using the surface-localized spectral function calculated from first principles as the only input. Thereby, the origin of the quasiparticle interferences can be traced back to intraband scattering in the bismuth bilayer valence band and Bi$_2$Se$_3$ conduction band, and to interband scattering between the two-dimensional topological state and the bismuth-bilayer valence band. The investigation reveals that the bilayer band gap, which is predicted to host one-dimensional topological states at the edges of the bilayer, is pushed several hundred milli-electronvolts above the Fermi level. This result is rationalized by an electron transfer from the bilayer to Bi$_2$Se$_3$ which also leads to a two-dimensional electron state in the Bi$_2$Se$_3$ conduction band with a strong Rashba spin-splitting, coexisting with the topological state and bilayer valence band.
We investigate Co nanostructures on Bi$_{2}$Se$_{3}$ by means of scanning tunneling microscopy and spectroscopy [STM/STS], X-ray absorption spectroscopy [XAS], X-ray magnetic dichroism [XMCD] and calculations using the density functional theory [DFT]
. In the single adatom regime we find two different adsorption sites by STM. Our calculations reveal these to be the fcc and hcp hollow sites of the substrate. STS shows a pronounced peak for only one species of the Co adatoms indicating different electronic properties of both types. These are explained on the basis of our DFT calculations by different hybridizations with the substrate. Using XMCD we find a coverage dependent spin reorientation transition from easy-plane toward out-of-plane. We suggest clustering to be the predominant cause for this observation.
Using high resolution spin- and angle-resolved photoemission spectroscopy, we map the electronic structure and spin texture of the surface states of the topological insulator Sb2Te3. In combination with density functional calculations (DFT), we direc
tly show that Sb2Te3 exhibits a partially occupied, single spin-Dirac cone around the Fermi energy, which is topologically protected. DFT obtains a spin polarization of the occupied Dirac cone states of 80-90%, which is in reasonable agreement with the experimental data after careful background subtraction. Furthermore, we observe a strongly spin-orbit split surface band at lower energy. This state is found at 0.8eV below the Fermi level at the gamma-point, disperses upwards, and disappears at about 0.4eV below the Fermi level into two different bulk bands. Along the gamma-K direction, the band is located within a spin-orbit gap. According to an argument given by Pendry and Gurman in 1975, such a gap must contain a surface state, if it is located away from the high symmetry points of the Brillouin zone. Thus, the novel spin-split state is protected by symmetry, too.
Based on first-principles density functional theory calculations we explore electronic and magnetic properties of experimentally producible sandwiches and infinite wires made of repeating benzene molecules and transition-metal atoms of V, Nb, and Ta.
We describe the bonding mechanism in the molecules and in particular concentrate on the origin of magnetism in these structures. We find that all the considered systems have sizable magnetic moments and ferromagnetic spin-ordering, with the single exception of the V3-Bz4 molecule. By including the spin-orbit coupling into our calculations we determine the easy and hard axes of the magnetic moment, the strength of the uniaxial magnetic anisotropy energy (MAE), relevant for the thermal stability of magnetic orientation, and the change of the electronic structure with respect to the direction of the magnetic moment, important for spin-transport properties. While for the V-based compounds the values of the MAE are only of the order of 0.05-0.5 meV per metal atom, increasing the spin-orbit strength by substituting V with heavier Nb and Ta allows to achieve an increase in anisotropy values by one to two orders of magnitude. The rigid stability of magnetism in these compounds together with the strong ferromagnetic ordering makes them attractive candidates for spin-polarized transport applications. For a Nb-benzene infinite wire the occurrence of ballistic anisotropic magnetoresistance is demonstrated.
