Related papers: Half-Heusler Topological Insulators: A First-Princ…
Topological insulators have emerged as a major topic of condensed matter physics research with several novel applications proposed. Although there are now a number of established experimental examples of materials in this class, all of them…
Moir\'e transition metal dichalcogenide (TMD) materials provide an ideal playground for studying the combined interplay of strong interactions and band-topology over a range of electronic fillings. Here we investigate the panoply of…
The recent TASK meta-GGA density functional [Phys. Rev. Research, 1, 033082 (2019)] is constructed with an enhanced nonlocality in the generalized Kohn-Sham scheme, and therefore harbors great opportunities for band gap prediction. Although…
We discuss the existence of a nontrivial topological phase in one-dimensional interacting systems described by the extended Bose-Hubbard model with a mean filling of one boson per site. Performing large-scale density-matrix renormalization…
Recent progress in the field of topological states of matter(1,2) has largely been initiated by the discovery of bismuth and antimony chalcogenide bulk topological insulators (TIs)(3-6), followed by closely related ternary compounds(7-16)…
The low-energy band-structure of electrons propagating on a lateral surface of a heterostructure consisting of three dimensional topological insulator (TI) and magnetic insulator layers has been calculated. The energy spectrum is highly…
Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…
The electronic structure of semiconducting 2D materials such as transition metal dichalcogenides (TMDs) is known to be tunable by its environment, from simple external fields applied with electrical contacts up to complex van der Waals…
This paper provides an accurate theoretical defect energy database for pure and Bi-containing III-V (III-V:Bi) materials and investigates efficient methods for high-throughput defect calculations based on corrections of results obtained…
The search for large band gap systems with dissipationless edge states is essential to developing materials that function under a wide range of temperatures. Two-dimensional (2D) topological insulators (TIs) have recently attracted…
In the reported study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic properties of KVSb half Heusler compound by implementing density functional theory models in Wien2k simulation package.…
The Benalcazar-Bernevig-Hughes(BBH) model is one of the most representative higher-order topological insulators with different bulk-edge correspondence comparing conventional topological states. In this work, we propose to realize a…
Spin-filtered time-of-flight photoelectron momentum microscopy reveals a systematic variation of the band structure within a series of highly spin-polarized ferromagnetic Heusler compounds with increasing number of valence electrons…
We introduce three numerical methods for characterizing the topological phases of three-dimensional multiband Hubbard models based on twisted boundary conditions, Wilson loops, as well as the local topological marker. We focus on the…
Periodic stacking of topologically trivial and non-trivial layers with opposite symmetry of the valence and conduction bands induces topological interface states that, in the strong coupling limit, hybridize both across the topological and…
Topological insulators are characterized by the presence of gapless surface modes protected by time-reversal symmetry. In three space dimensions the magnetoelectric response is described in terms of a bulk theta term for the electromagnetic…
Spectral measurements of boundary localized in-gap modes are commonly used to identify topological insulators via the bulk-boundary correspondence. This can be extended to high-order topological insulators for which the most striking…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
The knowledge of Half-Heusler compounds have attracted much attention as materials for thermoelectric applications. In this work, we investigate, using first-principles calculations, the electronic, vibrational, and defect properties of…
Topological materials and their unusual transport properties are now at the focus of modern experimental and theoretical research. Their topological properties arise from the bandstructure determined by the atomic composition of a material…