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Register a new userThree-dimensionality of the bulk electronic structure in WTe2
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We use temperature- and field-dependent resistivity measurements [Shubnikov--de Haas (SdH) quantum oscillations] and ultrahigh resolution, tunable, vacuum ultraviolet (VUV) laser-based angle-resolved photoemission spectroscopy (ARPES) to study the three-dimensionality (3D) of the bulk electronic structure in WTe2, a type-II Weyl semimetal. The bulk Fermi surface (FS) consists of two pairs of electron pockets and two pairs of hole pockets along the X-Gamma-X direction as detected by using an incident photon energy of 6.7 eV, which is consistent with the previously reported data. However, if using an incident photon energy of 6.36 eV, another pair of tiny electron pockets is detected on both sides of the Gamma point, which is in agreement with the small quantum oscillation frequency peak observed in the magnetoresistance. Therefore, the bulk, 3D FS consists of three pairs of electron pockets and two pairs of hole pockets in total. With the ability of fine tuning the incident photon energy, we demonstrate the strong three-dimensionality of the bulk electronic structure in WTe2. The combination of resistivity and ARPES measurements reveal the complete, and consistent, picture of the bulk electronic structure of this material.
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When a crystal becomes thinner and thinner to the atomic level, peculiar phenomena discretely depending on its layer-numbers (n) start to appear. The symmetry and wave functions strongly reflect the layer-numbers and stacking order, which brings us a potential of realizing new properties and functions that are unexpected in either bulk or simple monolayer. Multilayer WTe2 is one such example exhibiting unique ferroelectricity and non-linear transport properties related to the antiphase stacking and Berry-curvature dipole. Here we investigate the electronic band dispersions of multilayer WTe2 (2-5 layers), by performing laser-based micro-focused angle-resolved photoelectron spectroscopy on exfoliated-flakes that are strictly sorted by n and encapsulated by graphene. We clearly observed the insulator-semimetal transition occurring between 2- and 3-layers, as well as the 30-70 meV spin-splitting of valence bands manifesting in even n as a signature of stronger structural asymmetry. Our result fully demonstrates the possibility of the large energy-scale band and spin manipulation through the finite n stacking procedure.
The recent discovery of non-saturating giant positive magnetoresistance in Td-WTe2 has aroused great interest in this material. We have studied the structural, electronic and vibrational properties of bulk and few-layer Td-WTe2 experimentally and theoretically. Spin-orbit coupling is found to govern the semi-metallic character of Td-WTe2. Its structural link with the metallic 1T form provides an understanding of its structural stability. We observe a metal to insulator transition and a change in the sign of the Seebeck coefficient around 373 K. Lattice vibrations in Td-WTe2 have been analyzed by first principle calculations. Out of the 33 possible zone-center Raman active modes, five distinct Raman bands are observed around 112, 118, 134, 165 and 212 cm-1 in bulk Td-WTe2. Based on symmetry analysis and the calculated Raman tensors, we assign the intense bands at 165 cm-1 and 212 cm-1 to the A_1^ and A_1^ modes respectively. We have examined the effect of temperature and the number of layers on the Raman spectrum. Most of the bands of Td-WTe2 stiffen, and the ratio of the integrated intensities of the A_1^ to A_1^ bands decreases in the few-layer sample, while all the bands soften in both bulk and few-layer samples with increasing temperature.
We report high-resolution angle resolved photoemission measurements on single crystals of Pt2HgSe3 grown by high-pressure synthesis. Our data reveal a gapped Dirac nodal line whose (001)-projection separates the surface Brillouin zone in topological and trivial areas. In the non-trivial $k$-space range we find surface states with multiple saddle-points in the dispersion resulting in two van Hove singularities in the surface density of states. Based on density functional theory calculations, we identify these surface states as signatures of a topological crystalline state which coexists with a weak topological phase.
Recently, intriguing physical properties have been unraveled in anisotropic layered semiconductors with the in-plane anisotropy often originates directly from the low crystallographic symmetry. However, little has been known about the systems where the size effect dominates the anisotropy of electronic band structures. Here, applying both experiment and theory, we show that the anisotropic energy bands of monoclinic gallium telluride (GaTe) are determined by a strong bulk-surface interaction rather than geometric factors. Bulk electronic states are found to be the major contribution to the highest valence band, whose anisotropy is yet immune to surface doping by potassium atoms. Further analysis indicates the weakened bulk-surface interaction gives rise to an inverse anisotropy of hole effective masses and the strong interlayer coupling induces a direct-indirect-direct band gap transition at transfer from mono- to few-layer GaTe. Our results thus pave the way to future applications of anisotropic layered semiconductors in nanoelectronics and optoelectronics.
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the main approaches include finite-difference methods, various types of finite-elements and wavelets. This paper reports on the results of several code development projects that approach problems related to the electronic structure using these three different discretization methods. We review the ideas behind these methods, give examples of their applications, and discuss their similarities and differences.
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