Interplay of Topological States on TI/TCI Interfaces

Based on first-principles calculations, we study electronic structure of interfaces between a Z2 topological insulator (TI) SnBi2Te4 and a topological crystalline insulator (TCI) SnTe. We consider two interface models characterized by the different atomic structure on the contact of the SnTe(111) and SnBi2Te4(0001) slabs: the model when two materials are connected without intermixing (abrupt type of interface) and the interface model predicted to be realized at epitaxial immersion growth on topological insulator substrates (smooth interface). We find that a strong potential gradient at the abrupt interface leads to the redistribution of the topological states deeper from the interface plane which prevents the annihilation of the Γ¯ Dirac states, predicted earlier. In contrast, a smooth interface is characterized by minor charge transfer, which promotes the strong interplay between TI and TCI Γ¯ Dirac cones leading to their complete annihilation.The M¯ topologically protected Dirac state of SnTe(111) survives irrespective of the interface structure.This research was funded by Ministry of Education and Science of the Russian Federation (state task No. 0721-2020-0033), the Government research assignment for ISPMS SB RAS, project No. III.23.2.9

Interplay between exchange-split Dirac and Rashba-type surface states at the MnBi2Te4/BiTeI interface

Based on ab initio calculations, we study the electronic structure of the BiTeI/MnBi2Te4 heterostructure interface composed of the antiferromagnetic topological insulator MnBi2Te4 and the polar semiconductor trilayer BiTeI. We found a significant difference in the electronic properties of the different contacts between the substrate and overlayer. While the case of a Te-Te interface forms a natural expansion of the substrate, when the Dirac cone state locates mostly in the polar overlayer region and undergoes a slight exchange splitting, the Te-I contact is the source of a four-band state contributed by the substrate Dirac cone and Rashba-type state of the polar trilayer. Owing to magnetic proximity, the pair of Kramers degeneracies for this state is lifted, which produces a Hall response in the transport regime. We believe our findings provide new opportunities to construct novel spintronic devices

Ab initio study of 2DEG at the surface of topological insulator Bi2Te3

By means of ab initio DFT calculation, we analyze the mechanism that drives the formation and evolution of the 2D electron gas (2DEG) states at the surface of Bi2Te3 topological insulator (TI). As it has been proved earlier it is due to an expansion of the van der Waals (vdW) spacing produced by intercalation of adsorbates. We will show that the effect of this expansion, in this particular surface, leads to several intriguing phenomena. On one hand we observe a different dispersion of the Dirac cone with respect to the ideal surface and the formation of Parabolic Bands (PB) below the conduction band and M-shaped bands in the valence band, the latters have been observed recently in photoemission experiments. On the other hand the expansion of the vdW gaps changes the symmetry of the orbitals forming the Dirac cone and therefore producing modifications in the local spin texture. The localization of these new 2DEG-states and the relocalization of the Dirac cone will be studied as well.This work was supported in part by the University of the Basque Country (project no. GVUPV/EHU, grant no. IT36607) and Ministerio de Ciencia e Inovacion (grant no. FIS201019609C0200). Calcula tions were performed on the Arina supercomputer of the Basque Country University.Peer reviewe

Electronic and spin structure of a family of Sn-based ternary topological insulators

We report the bulk and surface electronic properties and spin polarization of a rich family of Sn-based ternary topological insulators studied by means of first-principles calculations within the framework of density functional theory. These compounds exist with the following stoichiometries: SnX2Te4,SnX4Te7, and SnBi6Te10 (X = Sb and Bi). Where a septuple layer or a quintuple layer and septuple layer blocks alternate along the hexagonal axis. We reveal that the bulk band gap in these compounds is about 100 meV and recognize a strong dependence of the spin polarization on the cleavage surface. The calculated spin polarization reaches 85% in some cases, that is one of the highest predicted values hitherto. Since the electron spin polarization is a relevant parameter for spintronics technology, this new family is suitable for applications within this field

Bulk and surface electron dynamics in a p-type topological insulator SnSb2Te4

Under the terms of the Creative Commons Attribution License 3.0 (CC-BY).-- et al.Time-resolved two-photon photoemission was used to study the electronic structure and dynamics at the surface of SnSb2Te4, a p-type topological insulator. The Dirac point is found 0.32±0.03 eV above the Fermi level. Electrons from the conduction band minimum are scattered on a time scale of 43±4 fs to the Dirac cone. From there they decay to the partly depleted valence band with a time constant of 78±5 fs. The significant interaction of the Dirac states with bulk bands is attributed to their bulk penetration depth of ∼3 nm as found from density functional theory calculations.We acknowledge partial support from the Basque Country Government, Departamento de Educacion, Universidades e Investigacion (Grant No. IT-366-07), the Spanish Ministerio de Ciencia e Innovacion (Grant No. FIS2010-19609-C02-00), the Ministry of Education and Science of Russian Federation (Grant No. 2.8575.2013), the Russian Foundation for Basic Research (Grant No. 13-02-12110_ofi_m), and Science Development Foundation under the President of the Republic of Azerbaijan [Grant No. EIF-2011-1(3)-82/69/4-M-50].Peer Reviewe

Unoccupied Topological States on Bismuth Chalcogenides

The unoccupied part of the band structure of topological insulators Bi$_2$Te$_{x}$Se$_{3-x}$ ($x=0,2,3$) is studied by angle-resolved two-photon photoemission and density functional theory. For all surfaces linearly-dispersing surface states are found at the center of the surface Brillouin zone at energies around 1.3 eV above the Fermi level. Theoretical analysis shows that this feature appears in a spin-orbit-interaction induced and inverted local energy gap. This inversion is insensitive to variation of electronic and structural parameters in Bi$_2$Se$_3$ and Bi$_2$Te$_2$Se. In Bi$_2$Te$_3$ small structural variations can change the character of the local energy gap depending on which an unoccupied Dirac state does or does not exist. Circular dichroism measurements confirm the expected spin texture. From these findings we assign the observed state to an unoccupied topological surface state

Mirror-symmetry protected non-TRIM surface state in the weak topological insulator Bi2TeI

Strong topological insulators (TIs) support topological surfaces states on any crystal surface. In contrast, a weak, time-reversal-symmetry-driven TI with at least one non-zero v1, v2, v3 ℤ2 index should host spin-locked topological surface states on the surfaces that are not parallel to the crystal plane with Miller indices (v1 v2 v3). On the other hand, mirror symmetry can protect an even number of topological states on the surfaces that are perpendicular to a mirror plane. Various symmetries in a bulk material with a band inversion can independently preordain distinct crystal planes for realization of topological states. Here we demonstrate the first instance of coexistence of both phenomena in the weak 3D TI Bi2TeI which (v1 v2 v3) surface hosts a gapless spin-split surface state protected by the crystal mirror-symmetry. The observed topological state has an even number of crossing points in the directions of the 2D Brillouin zone due to a non-TRIM bulk-band inversion. Our findings shed light on hitherto uncharted features of the electronic structure of weak topological insulators and open up new vistas for applications of these materials in spintronics