Jeongwoo Kim

Prediction of topological insulating behavior in crystalline Ge-Sb-Te

We report a discovery, through first-principles calculations, that crystalline Ge-Sb-Te (GST) phase-change materials exhibit the topological insulating property. Our calculations show that the materials become topological insulator or develop conducting surface-like interface states depending on the layer stacking sequence. It is shown that the conducting interface states originate from topological insulating Sb2Te3 layers in GSTs and can be crucial to the electronic property of the compounds. These interface states are found to be quite resilient to atomic disorders but sensitive to the uniaxial strains. We presented the mechanisms that destroy the topological insulating order in GSTs and investigated the role of Ge migration that is believed to be responsible for the amorphorization of GSTs.

Tunable spin–orbit coupling and symmetry-protected edge states in graphene/WS_2

We demonstrate clear weak anti-localization (WAL) effect arising from induced Rashba spin–orbit coupling (SOC) in WS_2-covered single-layer and bilayer graphene devices. Contrary to the uncovered region of a shared single-layer graphene flake, WAL in WS_2-covered graphene occurs over a wide range of carrier densities on both electron and hole sides. At high carrier densities, we estimate the Rashba SOC relaxation rate to be ~0.2 ps^(-1) and show that it can be tuned by transverse electric fields. In addition to the Rashba SOC, we also predict the existence of avalley-Zeeman SOC from first-principles calculations. The interplay between these two SOCs can open a non-topological but interesting gap in graphene; in particular, zigzag boundaries host four sub-gap edge states protected by time-reversal and crystalline symmetries. The graphene/WS_2 system provides a possible platform for these novel edge states.

Possibility of realizing quantum spin Hall effect at room temperature in stanene / A l 2 O 3 ( 0001 )

Two-dimensional quantum spin Hall (QSH) insulators with reasonably wide band gaps are imperative for the development of various innovative technologies. Through systematic density functional calculations and tight-binding simulations, we found that stanene on {alpha}-alumina surface may possess a sizeable topologically nontrivial band gap (~0.25 eV) at the {Gamma} point. Furthermore, stanene is atomically bonded to but electronically decoupled from the substrate, providing high structural stability and isolated QSH states to a large extent. The underlying physical mechanism is rather general, and this finding may lead to the opening of a new vista for the exploration of QSH insulators for room temperature device applications.

Understanding the Giant Enhancement of Exchange Interaction in Bi 2 Se 3 − EuS Heterostructures

A recent experiment indicated that a ferromagnetic EuS film in contact with a topological insulator Bi_{2}Se_{3} might show a largely enhanced Curie temperature and perpendicular magnetic anisotropy [F. Katmis et al., Nature (London) 533, 513 (2016).NATUAS0028-083610.1038/nature17635]. Through systematic density functional calculations, we demonstrate that in addition to the factor that Bi_{2}Se_{3} has a strong spin orbit coupling, the topological surface states are crucial to make these unusual behaviors robust as they hybridize with EuS states and extend rather far into the magnetic layers. The magnetic moments of Eu atoms are nevertheless not much enhanced, unlike what was reported in the experiment. Our results and model analyses provide useful insights for how these quantities are linked, and pave a way for the control of properties of magnetic films via contact with topological insulators.

New Class of 3D Topological Insulator in Double Perovskite

We predict a new class of 3D topological insulators (TIs) in which the spin-orbit coupling (SOC) can more effectively generate band gap. Band gap of conventional TI is mainly limited by two factors, the strength of SOC and, from electronic structure perspective, the band gap when SOC is absent. While the former is an atomic property, the latter can be minimized in a generic rock-salt lattice model in which a stable crossing of bands at the Fermi level along with band character inversion occurs in the absence of SOC. Thus large-gap TIs or TIs composed of lighter elements can be expected. In fact, we find by performing first-principles calculations that the model applies to a class of double perovskites A2BiXO6 (A = Ca, Sr, Ba; X = Br, I) and the band gap is predicted up to 0.55 eV. Besides, surface Dirac cones are robust against the presence of dangling bond at boundary.

Pair potential modeling of atomic rearrangement in GeTe-Sb2Te3 superlattice via first-principles calculations

We study the nature of atomic rearrangement during the phase-change processes in the superlattice of GeTe and Sb2Te3 by developing a new approach combining the first-principles calculations and a pair-potential model. We investigate the phase-change process in terms of energy changes from individual pairs or atoms by applying the pair (atom)-projection analysis to the intermediate structures between the initial and final states obtained from the climbing-image nudged elastic band method. Among the prototypical steps that can lead to the atomic layer rearrangement, we find that the required energy for the phase change is dominated by specific atoms responsible for the intrinsic energy barrier and the response to external pressure. Our approach of combining the first-principles methods and pair potential model with the projecting analysis can be a very efficient method in revealing the detailed atomic motions and the mechanism of fast atomic transition of the phase-change materials.We study the nature of atomic rearrangement during the phase-change processes in the superlattice of GeTe and Sb2Te3 by developing a new approach combining the first-principles calculations and a pair-potential model. We investigate the phase-change process in terms of energy changes from individual pairs or atoms by applying the pair (atom)-projection analysis to the intermediate structures between the initial and final states obtained from the climbing-image nudged elastic band method. Among the prototypical steps that can lead to the atomic layer rearrangement, we find that the required energy for the phase change is dominated by specific atoms responsible for the intrinsic energy barrier and the response to external pressure. Our approach of combining the first-principles methods and pair potential model with the projecting analysis can be a very efficient method in revealing the detailed atomic motions and the mechanism of fast atomic transition of the phase-change materials.

Weyl node assisted conductivity switch in interfacial phase-change memory with van der Waals interfaces

The interfacial phase-change memory (iPCM) GeTe/Sb2Te3, promising candidates for the next generation non-volatile random-access memories, exhibits fascinating topological properties. Depending on the atomic-layer-stacking sequence of the GeTe block, the iPCM can be either in the SET (Ge-Te-Ge-Te) or RESET (Te-Ge-Ge-Te) states, where the former exhibits ferroelectric polarization and electrical conductivity two orders of magnitude larger than that of the RESET state. But, its origin remains elusive. Here, we predict the emergence of a Weyl semimetal phase in the SET state induced by the ferroelectric polarization which breaks the crystal inversion symmetry. We show that the giant conductivity enhancement of the SET phase is due to the appearance of gapless Weyl nodes. The Ge-Te- or Sb-Te-terminated surfaces of Weyl semimetal iPCM produce surface states with completely distinctive topology, where the former consists solely of Fermi arcs while the latter consists of both closed Fermi surface and open Fermi arcs. The iPCM with van der Waals interfaces offers an ideal platform for exploiting the exotic Weyl properties for future memory device applications.

Discovery of a magnetic conductive interface in PbZr0.2Ti0.8O3 /SrTiO3 heterostructures

Emergent physical properties often arise at interfaces of complex oxide heterostructures due to the interplay between various degrees of freedom, especially those with polar discontinuities. It is desirable to explore if these structures may generate pure and controllable spin currents, which are needed to attain unmatched performance and energy efficiency in the next-generation spintronic devices. Here we report the emergence of a spin-polarized two-dimensional electron gas (SP-2DEG) at the interface of two insulators, SrTiO3 and PbZr0.2Ti0.8O3. This SP-2DEG is strongly localized at the interfacial Ti atoms, due to the interplay between Coulomb interaction and band bending, and can be tuned by the ferroelectric polarization. Our findings open a door for engineering ferroelectric/insulator interfaces to create tunable ferroic orders for magnetoelectric device applications and provide opportunities for designing multiferroic materials in heterostructures.Two-dimensional electron gases that form in some complex oxide heterostructures may have useful functional behavior due to the interaction of the parent materials. Here the authors show that PZT/STO interfaces can host a spin-polarized electron gas, even though the bulk materials are nonmagnetic.

Publisher Correction: Anisotropic polarization-induced conductance at a ferroelectric–insulator interface

In the version of this Letter originally published, the right-hand arrow in Fig. 3b was incorrectly labelled; see correction note for details. Also, ref. 29 was incorrectly included in the reference list; it has now been removed.

Anisotropic polarization-induced conductance at a ferroelectric–insulator interface

Coupling between different degrees of freedom, that is, charge, spin, orbital and lattice, is responsible for emergent phenomena in complex oxide heterostrutures1,2. One example is the formation of a two-dimensional electron gas (2DEG) at the polar/non-polar LaAlO3/SrTiO3 (LAO/STO)3–7 interface. This is caused by the polar discontinuity and counteracts the electrostatic potential build-up across the LAO film3. The ferroelectric polarization at a ferroelectric/insulator interface can also give rise to a polar discontinuity8–10. Depending on the polarization orientation, either electrons or holes are transferred to the interface, to form either a 2DEG or two-dimensional hole gas (2DHG)11–13. While recent first-principles modelling predicts the formation of 2DEGs at the ferroelectric/insulator interfaces9,10,12–14, experimental evidence of a ferroelectrically induced interfacial 2DEG remains elusive. Here, we report the emergence of strongly anisotropic polarization-induced conductivity at a ferroelectric/insulator interface, which shows a strong dependence on the polarization orientation. By probing the local conductance and ferroelectric polarization over a cross-section of a BiFeO3–TbScO3 (BFO/TSO) (001) heterostructure, we demonstrate that this interface is conducting along the 109° domain stripes in BFO, whereas it is insulating in the direction perpendicular to these domain stripes. Electron energy-loss spectroscopy and theoretical modelling suggest that the anisotropy of the interfacial conduction is caused by an alternating polarization associated with the ferroelectric domains, producing either electron or hole doping of the BFO/TSO interface.The striped polarization domains in a BiFeO3/TbScO3 heterostructure induce alternating p- and n-type doping at the interface, giving rise to strongly anisotropic in-plane conductance.