相关论文: Topological Critical Materials of Ternary Compound…

We predicted that AMgBi (A=K,Rb Cs), which have the same lattice structures as the 111 family of iron-based superconductors (Na/LiFeAs), are symmetry-protected Dirac semimetals located near the boundary of type-I and type-II Dirac semimetal…

We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…

We have extended our new materials class search for the experimental realization of Z2 topological insulators from binary [Bi2Se3-class, Xia et.al., Nature Phys. 5, 398 (2009)] and the ternary [Half-Heusler class, Lin et.al.,…

Crystalline symmetries play an important role in the classification of band structures, and the rich variety of spatial symmetries in solids leads to various topological crystalline phases (TCPs). However, compared with topological…

One of the most exciting subjects in solid state physics is a single layer of graphite which exhibits a variety of unconventional novel properties. The key feature of its electronic structure are linear dispersive bands which cross in a…

Predicting a new Dirac semimetal (DSM), as well as other topological materials, is quite challenging, since the relationship between crystal structure, composing atoms and the band topology is complex and elusive. Here, we demonstrate an…

Intriguing physical property of materials stems from their chemical constituent whereas the connection between them is often not clear. Here, we uncover a general chemical classification for the two quantum phases in the honeycomb ABX…

Based on first-principles calculations, we find that LiZnBi, a metallic hexagonal $ABC$ compound, can be driven into a Dirac semimetal with a pair of Dirac points by strain. The nontrivial topological nature of the strained LiZnBi is…

Be-B/B-Ta based compounds are very attractive to researchers because of their high density and ultra-hardness. But ternary Be-B-Ta compounds are neither synthesized nor predicted. In this paper, variable composition evolutionary crystal…

We have investigated several classes of strong spin-orbit chalcogenides related to the (Pb,Sn)Te series studied in connection with the Dirac fermion physics in the 1980s. Our first-principle theoretical calculations suggest that ternary…

Topological insulators (TI) realize a novel state of quantum matter that are distinguished by topological invariants of bulk band structure rather than spontaneously broken symmetries. A number of exotic quantum phenomena have been…

Using density functional theory based methods we report the structural, electronic and topological properties of the FCC crystal compound TmBi. This material is found to be dynamically stable and shows a non magnetic semimetalic character.…

Recent attempts at topological materials have revealed a large class of materials that show gapless surface states protected by time-reversal symmetry and crystal symmetries. Among them, topological insulating states protected by crystal…

The WHM - type materials (W=Zr/Hf/La, H=Si/Ge/Sn/Sb, M=O/S/Se/Te) have been predicted to be a large pool of topological materials. These materials allow for fine tuning of spin-orbit coupling, lattice constant and structural dimensionality…

We predict a new class of three dimensional topological insulators in thallium-based III-V-VI$_2$ ternary chalcogenides, including TlBiQ$_2$ and TlSbQ$_2$ (Q = Te, Se and S). These topological insulators have robust and simple surface…

We propose new topological insulators in hexagonal wurtzite-type binary compounds based on the first principles calculations. It is found that two compounds AgI and AuI are three-dimensional topological insulators with a naturally opened…

Design principles and novel predictions of new 3D Dirac semimetals are presented, along with the context of currently known materials. Current materials include those based on a topological to trivial phase transition, such as in…

We have investigated several strong spin-orbit coupling ternary chalcogenides related to the (Pb,Sn)Te series of compounds. Our first-principles calculations predict the low temperature rhombohedral ordered phase in TlBiTe2, TlBiSe2, and…

Recent interest in topological semimetals has lead to the proposal of many new topological phases that can be realized in real materials. Next to Dirac and Weyl systems, these include more exotic phases based on manifold band degeneracies…

Among the quantum materials that gained interest recently are the topological Dirac/Weyl semimetals, where conduction and valence bands touch at points in reciprocal (k)-space, and the Dirac nodal-line semimetals, where these bands touch…