相关论文: First Principles Calculations for Topological Quan…

The class of topological insulator materials is one of the frontier topics of condensed matter physics. The great success of this field is due to the conceptual breakthroughs in theories for topological electronic states and is strongly…

The first-principles band theory paradigm has been a key player not only in the process of discovering new classes of topologically interesting materials, but also for identifying salient characteristics of topological states, enabling…

Understanding and predicting the properties of solid-state materials from first-principles has been a great challenge for decades. Owing to the recent advances in quantum technologies, quantum computations offer a promising way to achieve…

Topological insulators are new quantum states with helical gapless edge or surface states inside the bulk band gap.These topological surface states are robust against the weak time-reversal invariant perturbations, such as lattice…

Modern material science has been revolutionized by the discovery of novel topological states of quantum matter, which sheds new lights on solving long-standing scientific challenges. However, the exotic quantum phenomena are typically…

In recent years there has been a great interest in topological photonics and protected edge states. Here, we present a first principles method to compute topological invariants of three-dimensional gapless phases. Our approach allows to…

Topology, a mathematical concept, has recently become a popular and truly transdisciplinary topic encompassing condensed matter physics, solid state chemistry, and materials science. Since there is a direct connection between real space,…

In this article, we provide an overview of the basic concepts of novel topological materials. This new class of materials developed by combining the Weyl/Dirac fermionic electron states and magnetism, provide a materials-science platform to…

Topological materials are quantum materials with nontrivial ground-state entanglement that are irremovable so long as certain rules, like invariance under symmetries and the existence of an energy gap, are respected. They showcase…

This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…

Combining quantum and Bayesian principles leads to optimality in metrology, but the optimisation equations involved are often hard to solve. This work mitigates this problem with a novel class of measurement strategies for quantities…

One of the most remarkable characteristics of topological materials is that they have special surface states, which are determined by the topological properties of their bulk materials. The angle resolved photoemission spectroscopy (ARPES)…

Initiated by the discovery of topological insulators, topologically non-trivial materials have attracted immense interest in the physics community in the past decade. One of the latest additions to the field, the material class of…

For many materials, a precise knowledge of their dispersion spectra is insufficient to predict their ordered phases and physical responses. Instead, these materials are classified by the geometrical and topological properties of their…

In topological semimetals such as Weyl, Dirac, and nodal-line semimetals, the band gap closes at points or along lines in k space which are not necessarily located at high-symmetry positions in the Brillouin zone. Therefore, it is not…

Topological states of matter, first discovered in quantum systems, have opened new avenues for wave manipulation beyond the quantum realm. In elastic media, realizing these topological effects requires identifying lattices that support the…

Topological states of matter possess bulk electronic structures categorized by topological invariants and edge/surface states due to the bulk-boundary correspondence. Topological materials hold great potential in the development of…

In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…

Topological principles constitute at present an integral component of condensed matter physics, permeating the modern characterization of electronic states while also guiding materials design. In this brief Perspective, I highlight three…

We review recent theoretical progress in the understanding and prediction of novel topological semimetals. Topological semimetals define a class of gapless electronic phases exhibiting topologically stable crossings of energy bands.…