Tight-binding theory of surface spin states on bismuth thin films

Saitō, Kazuo; Sawahata, Hirokatsu; Komine, Takashi; Aono, Tomosuke

doi:10.1103/physrevb.93.041301

Cited by 25 publications

(32 citation statements)

References 34 publications

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“…Around Ḡ , the surface-state dispersions are almost identical to those calculated by the TM method (see figures 3(c) and (e)). Note that no additional surface hopping terms are needed to obtain these surface bands, which is in contrast with a previous study [25]. The fact that no additional hopping terms are needed is possibly owing to the different TB parameter set used in this study; however, the surface-state dispersions are quite different around M .…”

Section: Topological Phase Transition Driven By Lattice Distortionmentioning

confidence: 86%

“…The tiny bulk bandgap at L leads to 'flagile' topological phase of single-crystal Bi, because various perturbation from strain, ultrathin film thickness and so on can invert the energetical order of the bulk bands at L. Actually, a DFT calculation taking the inter-surface interaction in the slab into account showed non-trivial surface-band dispersion as shown in figure 1(d) [20]. Recently, a TB calculation using the slab model also showed the surface states which disperses from BVB at Ḡ to BCB at M continuously [25]. Since the bulk topological order based on DFT and TB with known parameter set is trivial, this result suggests the topological phase transition driven by ultrathin film thickness of Bi.…”

Section: -(mentioning

confidence: 99%

“…Slab geometry is widely used for DFT calculations of surface electronic structures, such as used in [20,21,23,25]. This model can mimic the surface without breaking the three-dimensional periodicity and can therefore be easily applied toward various surface systems.…”

Section: Finite Slab Calculationmentioning

confidence: 99%

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Topological phase transition of single-crystal Bi based on empirical tight-binding calculations

Ohtsubo

Kimura

2016

New J. Phys.

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The topological order of single-crystal Bi and its surface states on the (111) surface are studied in detail based on empirical tight-binding (TB) calculations. New TB parameters are presented that are used to calculate the surface states of semi-infinite single-crystal Bi (111), which agree with the experimental angle-resolved photoelectron spectroscopy results. The influence of the crystal lattice distortion is surveyed and it is revealed that a topological phase transition is driven by in-plane expansion with topologically non-trivial bulk bands. In contrast with the semi-infinite system, the surface-state dispersions on finite-thickness slabs are non-trivial irrespective of the bulk topological order. The role of the interaction between the top and bottom surfaces in the slab is systematically studied, and it is revealed that a very thick slab is required to properly obtain the bulk topological order of Bi from the (111) surface state: above 150 biatomic layers in this case.

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Section: Topological Phase Transition Driven By Lattice Distortionmentioning

confidence: 86%

Section: -(mentioning

confidence: 99%

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Topological phase transition of single-crystal Bi based on empirical tight-binding calculations

Ohtsubo

Kimura

2016

New J. Phys.

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“…Our analysis uncovers that all bands of bismuth are topologically non-trivial with k z axis serving as a flux tunneling configuration between the high-symmetry xy planes. This novel tunneling configuration underpins the diversity of topological phases that can be realized by studying Bi as a function of buckled honeycomb layers [50][51][52][53][54][55][56][57][58][59] .…”

Section: Application To Ab Initio Datamentioning

confidence: 88%

Part I: Staggered index and 3D winding number of Kramers-degenerate bands

C.¹,

Goswami²

2021

Preprint

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The symmetry-indicators provide valuable information about the topological properties of band structures in real materials. For inversion-symmetric, non-magnetic materials, the pattern of parity eigenvalues of various Kramers-degenerate bands at the time-reversal-invariant momentum points are generally analyzed with the combination of strong Z4, and weak Z2 indices. Can the symmetry indicators identify the tunneling configurations of SU(2) Berry's connections or the threedimensional, winding numbers of topologically non-trivial bands? In this work, we perform detailed analytical and numerical calculations on various effective tight-binding models to answer this question. If the parity eigenvalues are regarded as fictitious Ising spins, located at the vertices of Miller hypercube, the strong Z4 index describes the net ferro-magnetic moment, which is shown to be inadequate for identifying non-trivial bands, supporting even integer winding numbers. We demonstrate that an "anti-ferromagnetic" index, measuring the staggered magnetization can distinguish between bands possessing zero, odd, and even integer winding numbers. The coarse-grained analysis of symmetry-indicators is substantiated by computing the change in rotational-symmetry-protected, quantized Berry's flux and Wilson loops along various high-symmetry axes. By simultaneously computing ferromagnetic and anti-ferromagnetic indices, we categorize various bands of bismuth, antimony, rhombohedral phosphorus, and Bi2Se3.

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“…Therefore, additional surface hopping terms like in Ref. [38] may have to be introduced. Specifically, a simple truncation of the bulk model leads to a crossing of the surface states of Bi(1 1 1) [37] which are important in nanostructures, e.g.…”

Section: Introductionmentioning

confidence: 99%

Electronic properties of bismuth nanostructures

König,

Greer,

Fahy

2021

Preprint

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The passivation of thin Bi(1 1 1) films with hydrogen and oxide capping layers is investigated from first principles. Considering termination related changes of the crystal structure, we show how the bands and density of states are affected. In the context of the much discussed semimetalto-semiconductor transition and the band topology of the bulk material, we consider the effects of confinement in the whole Brillouin zone and go beyond standard density functional theory by including many-body interactions via the G0W0 approximation. The conductivity of unterminated films is calculated via the Boltzmann transport equation using the simple constant relaxation time approximation and compared to experimental observations which have suggested a two-channel model.

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Tight-binding theory of surface spin states on bismuth thin films

Cited by 25 publications

References 34 publications

Topological phase transition of single-crystal Bi based on empirical tight-binding calculations

Topological phase transition of single-crystal Bi based on empirical tight-binding calculations

Part I: Staggered index and 3D winding number of Kramers-degenerate bands

Electronic properties of bismuth nanostructures

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