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The recent discovery of topological insulators has revived interest in the topological properties of insulating band structures. In this work, we extend the topological classification of insulating band structures to include certain point…
Tunneling surface current through a thin ferromagnetic barrier in a three-dimensional topological insulator is shown to possess an extraordinary response to the orientation of barrier magnetization. In contrast to conventional…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
Dozens of layered V$_2$IV$_2$VI$_6$ (V=P, As, Sb, Bi, IV=Si, Ge, Sn, Pb, VI=S, Se, Te) materials are investigated, several of which have been successfully synthesized in experiment. Among them, we predict nine strong topological insulators…
We investigate the stability of MnPb$_{2}$Bi$_{2}$Te$_{6}$ (MPBT), which is predicted to be a magnetic topological insulator (TI), using density functional theory calculations. Our analysis includes various measures such as enthalpies of…
We analyze the electronic structure of topological surface states in the family of magnetic topological insulators MnBi$_{2n}$Te$_{3n+1}$. We show that, at natural-cleavage surfaces, the Dirac cone warping changes its symmetry from…
The successful realization of skyrmion-based spintronic devices depends on the easy manipulation of underlying magnetic interactions in the skyrmion-hosting materials. Although the mechanism of skyrmion formation in non-centrosymmetric…
Topological phases have been explored in various fields in physics such as spintronics, photonics, liquid helium, correlated electron system and cold-atomic system. This leads to the recent foundation of emerging materials such as…
Chiral magnets with Dzyaloshinskii-Moriya interactions feature a rich phase diagram with a variety of thermodynamical phases. These include helical and conical spin arrangements and topologically charged objects such as (anti)skyrmions.…
We have performed a computational screening of topological two-dimensional (2D) materials from the Computational 2D Materials Database (C2DB) employing density functional theory. A full \textit{ab initio} scheme for calculating hybrid…
Topological crystalline insulators are a class of materials with a bulk energy gap and edge or surface modes, which are protected by crystalline symmetry, at their boundaries. They have been realized in electronic systems: in particular, in…
Chirality and topology are fundamental and ubiquitous in nature. Symmetry has proven to be a powerful tool for predicting topological phonons. However, to date, topological phonon emergent particles (EMPs) have not been systematically…
High-throughput (HTP) $ab$ $initio$ calculations are performed on 27,865 Heusler compositions, covering a broad range of regular, inverse, and half-Heusler compounds in both cubic and tetragonal phases. In addition to conventional stability…
Atomically thin van der Waals magnetic materials have not only provided a fertile playground to explore basic physics in the two-dimensional (2D) limit but also created vast opportunities for novel ultrafast functional devices. Here we…
In this work we introduce a thermal magnetotorsional effect (TME) as a novel topological response in magnetic Weyl semimetals. We predict that magnetization gradients perpendicular to the Weyl node separation give rise to temperature…
We perform a computational screening for two-dimensional magnetic materials based on experimental bulk compounds present in the Inorganic Crystal Structure Database and Crystallography Open Database. A recently proposed geometric descriptor…
Since their discovery, topological insulators have been expected to be ideal spintronic materials owing to the spin currents carried by surface states with spin--momentum locking. However, the bulk doping problem remains an obstacle that…
The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory may help to explore…
Strongly correlated Kondo insulator SmB6 is known for its peculiar low temperature residual conduction, which has recently been demonstrated to arise from a robust metallic surface state, as predicted by the theory of topological Kondo…
SmB6 is a strongly correlated material that has been attributed as a topological insulator and a Kondo insulator. Recent studies have found the topological surface states and low temperature insulating character to be profoundly robust…