相关论文: Evolution of Band Topology by Competing Band Overl…

We present a theory of the high-spin generalization of topological insulators and their doped superconducting states. The higher-spin topological insulators involve a pair of $J=3/2$ bands with opposite parity, and are characterized by…

We predict a new class of three-dimensional topological insulators (TIs) in which the spin-orbit coupling (SOC) can more effectively generate a large band gap at $\Gamma$ point. The band gap of conventional TI such as Bi$_2$Se$_3$ is mainly…

Based on first-principles calculation and effective model analysis, we propose that the cubic antiperovskite material Cu$_3$PdN can host a three-dimensional (3D) topological nodal line semimetal state when spin-orbit coupling (SOC) is…

Oxides with perovskite-based structures have been known as essential materials for fascinating phenomena such as high-temperature and unconventional superconductivity. Discoveries of these oxide superconductors have driven the science…

Materials with strong spin-orbit coupling have attracted attention following the prediction and subsequent discovery of strong two- and three-dimensional topological insulators in which a topological property of the bulk band structure of…

We predict a new class of topological crystalline insulators (TCI) in the anti-perovskite material family with the chemical formula A$_3$BX. Here the nontrivial topology arises from band inversion between two $J=3/2$ quartets, which is…

Recently, Bi-based compounds have attracted attentions because of the strong spin-orbit coupling (SOC). In this work, we figured out the role of SOC in ABi$_{3}$ (A=Sr and Ba) by theoretical investigation of the band structures, phonon…

Bulk and surface electronic structures, calculated using density functional theory and a tight-binding model Hamiltonian, reveal the existence of two topologically invariant (TI) surface states in the family of cubic Bi perovskites…

Using ab initio calculations, we have investigated an insulating tetragonally distorted perovskite BaCrO$_3$ with a formal $3d^2$ configuration, the volume of which is apparently substantially enhanced by a strain due to SrTiO$_3$…

Perovskite oxides ABO$_3$ containing heavy B-site elements are a class of candidate materials to host topological metals with a large spin-orbit interaction. In contrast to the band insulator BaSnO$_3$, the semimetal BaPbO$_3$ is proposed…

The 5$d$ series semimetallic Dirac nodal-line perovskite SrIrO$_3$ presents a promising system to study the interplay between spin-orbit coupling and electron-electron interactions in the epitaxial thin film geometry. The competition…

Unlike time-reversal topological insulators, surface metallic states with Dirac cone dispersion in the recently discovered topological crystalline insulators (TCIs) are protected by crystal symmetry. To date, TCI behaviors have been…

NiTe2, a type-II Dirac semimetal with strongly tilted Dirac band, has been explored extensively to understand its intriguing topological properties. Here, using density-functional theory (DFT) calculations, we report that the strength of…

A Z2 topological insulator protected by time-reversal symmetry is realized via spin-orbit interaction driven band inversion. For example, the topological phase in the Bi-Sb system is due to an odd number of band inversions. A related…

Nonsymmorphic space group symmetries can generate exotic band-crossings in topological metals and semimetals. Here, based on symmetry analysis and first-principles calculations, we reveal rich band-crossing features in the existing layered…

The band topology of magnetic semimetals is of interest both from the fundamental science point of view and with respect to potential spintronics and memory applications. Unfortunately, only a handful of suitable topological semimetals with…

There has been a rapidly growing interest on the interplay between spin-orbit coupling (SOC) and Hubbard interaction U in correlated materials. A current consensus is that the stronger the SOC, the smaller is the critical interaction Uc…

We perform \textit{ab initio} investigations of the bulk and surface band structures of LaSb and LaBi and resolve the existing disagreements about the topological property of LaSb, considering LaBi as a reference. We examine the bulk band…

Recent theories and experiments have suggested that strong spin-orbit coupling effects in certain band insulators can give rise to a new phase of quantum matter, the so-called topological insulator, which can show macroscopic entanglement…

We demonstrate from a fundamental perspective the physical and mathematical origins of band warping and band non-parabolicity in electronic and vibrational structures. Remarkably, we find a robust presence and connection with pairs of…