2018
DOI: 10.1021/acsomega.8b01836
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Controlling Topological States in Topological/Normal Insulator Heterostructures

Abstract: We have performed a systematic investigation of the nature of the nontrivial interface states in topological/normal insulator (TI/NI) heterostructures. On the basis of first principles and a recently developed scheme to construct ab initio effective Hamiltonian matrices from density functional theory calculations, we studied systems of realistic sizes with high accuracy and control over the relevant parameters such as TI and NI band alignment, NI gap, and spin–orbit coupling strength. Our results for IV–VI com… Show more

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Cited by 14 publications
(11 citation statements)
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“…Gap size, SOC strength, work function difference, and relative thickness 20 of the CI and TI layers contribute to determine the properties of the resulting interface, as they drive the hybridization among atomic orbitals at the two sides of the interface. Structural aspects are also important: huge changes in the electronic structure have been predicted 21,22 and experimentally reported as being due to lattice strain and to the relative orientation of the two lattices 23 .…”
mentioning
confidence: 99%
“…Gap size, SOC strength, work function difference, and relative thickness 20 of the CI and TI layers contribute to determine the properties of the resulting interface, as they drive the hybridization among atomic orbitals at the two sides of the interface. Structural aspects are also important: huge changes in the electronic structure have been predicted 21,22 and experimentally reported as being due to lattice strain and to the relative orientation of the two lattices 23 .…”
mentioning
confidence: 99%
“…This methodology has been successfully used in studies of other topological systems. 36,37 To characterize the system topological properties, we calculate the Z 2 invariant using the Wannier charge centers (WCCs) evolution method 38,39 implemented in the Z2Pack code. 40 We use PAO Hamiltonians as input to the Z2Pack code.…”
mentioning
confidence: 99%
“…Electronic bands calculated using these values reproduce with high-accuracy spin-orbit-coupling-induced gaps at highsymmetry points in the Brillouin zone calculated using DFT. The mean-field self-consistent ground state is obtained [34,44] by treating every component of the spin moment in each Fe atom as an independent variable. The resulting band structure, shown in Fig.…”
Section: Methodsmentioning
confidence: 99%