相关论文: Topological Critical Materials of Ternary Compound…
A single material achieving multiple topological phases can provide potential application for topological spintronics, whereas the candidate materials are very limited. Here, we report the structure, physical properties, and possible…
Realizing topological superconductivity in stoichiometric materials is a key challenge in condensed matter physics. Here, we report the discovery of ternary germanide superconductors, $M$IrGe ($M$ = Ti, Hf), as prime candidates for…
Topological states of quantum matter have attracted great attention in condensed matter physics and materials science. The study of time-reversal-invariant (TRI) topological states in quantum materials has made tremendous progress in both…
Topological quantum materials have emerged as a frontier in condensed matter physics as well as in materials science, with intriguing electronic states that are robust to perturbations. Among the diverse structural motifs, kagome, chiral,…
By means of first-principles and \emph{ab initio} tight-binding calculations, we found that the compound of NaBi is a three-dimensional non-trivial topological metal. Its topological feature can be confirmed by the presence of band…
In a joint theoretical and experimental investigation we show that a series of transition metals with strained body-centered cubic lattice ---W, Ta, Nb, and Mo--- host surface states that are topologically protected by mirror symmetry. Our…
We demonstrate that first-principles based adiabatic continuation approach is a very powerful and efficient tool for constructing topological phase diagrams and locating non-trivial topological insulator materials. Using this technique, we…
The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave…
The discovery of topological insulator phase has ignited massive research interests in novel quantum materials. Topological insulators with superconductivity further invigorate the importance of materials providing the platform to study the…
Topological insulators are new states of quantum matter which can not be adiabatically connected to conventional insulators and semiconductors. They are characterized by a full insulating gap in the bulk and gapless edge or surface states…
A new class of three-dimensional topological insulator, ternary rare earth chalcogenides, is theoretically investigated with ab initio calculations. Based on both bulk band structure analysis and the direct calculation of topological…
We introduce antiferroelectric topological insulators as a new class of functional materials in which an electric field can be used to control topological order and induce topological phase transitions. Using first principles methods, we…
Within 4 different crystal structures, 2280 ternary intermetallic configurations have been investigated via high-throughput density functional theory calculations in order to discover new semiconducting materials. The screening is…
KZnBi was discovered recently as a new three-dimensional Dirac semimetal with a pair of bulk Dirac fermions in contrast to the $\mathbb{Z}_2$ trivial insulator reported earlier. In order to address this discrepancy, we have performed…
By breaking the inversion symmetry of the three-dimensional Dirac metal Na$_3$Bi, we realize topological insulator (TI) phases in the known compound NaBaBi using $ab~initio$ calculations. Two distinct TI phases emerge: one phase is due to…
We have extended the search for topological insulators to the ternary tetradymite-like compounds M2X2Y (M = Bi or Sb; X and Y = S, Se or Te), which are variations of the well-known binary compounds Bi2Se3 and Bi2Te3. Our first-principles…
In this letter, we predict the emergence of non-trivial band topology in the family of XX'Bi compounds having $P\overline{6}2m$ (\# 189) space group. Using first principles calculations within hybrid functional framework, we demonstrate…
The exploration of novel topological insulators (TIs) beyond binary chalcogenides has been accelerated in pursuit of exotic quantum states and device applications. Here, the layered ternary chalcogenide Ge2Bi2Te5 is identified as a…
Topological quantum materials represent a new class of matter with both exotic physical phenomena and novel application potentials. Many Heusler compounds, which exhibit rich emergent properties such as unusual magnetism, superconductivity…
The fundamental principles underlying the arrangement of elements into solid compounds with an enormous variety of crystal structures are still largely unknown. This study presents a general overview of the structure types appearing in an…