相关论文: Topological Electride Phase of Sodium at High Pres…
Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordination numbers, and even semiconducting character with…
Alkali metals exhibit unexpected structures and electronic behavior at high pressures. Compression of metallic sodium (Na) to 200 GPa leads to the stability of a wide-band-gap insulator with the double hexagonal hP4 structure. Post-hP4…
Transition-metal honeycomb compounds are capturing scientific attention due to their distinctive electronic configurations, underscored by the triangular-lattice spin-orbit coupling and competition between multiple interactions, paving the…
Electrides as a unique class of emerging materials exhibit fascinating properties and hold important significance for understanding the matter under extreme conditions, which is characterized by valence electrons localized into the…
Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and conduction bands and hence a more pronounced…
Recent discoveries of topological phases realized in electronic states in solids have revealed an important role of topology, which ubiquitously appears in various materials in nature. Many well-known materials have turned out to be…
Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically…
The exploration of topological phases remains a cutting-edge research frontier, driven by their promising potential for next-generation electronic and quantum technologies. In this work, we employ first-principles calculations and…
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…
We theoretically propose that hexagonal silicon-based crystals, $P6/m$-Si$_6$ and $P6/m$-NaSi$_6$, are topological Dirac semimetals with superconducting critical temperatures of 12 K and 13 K, respectively, at ambient pressure. Band…
Topological physics and strong electron-electron correlations in quantum materials are typically studied independently. However, there have been rapid recent developments in quantum materials in which topological phase transitions emerge…
Topological nodal-line semimetals are exotic conductors that host symmetry-protected conducting nodal-lines in their bulk electronic spectrum and nontrivial drumhead states on the surface. Based on first-principles calculations and an…
By first-principles calculations, we find that Ba2X(X=Si, Ge) hosts a topological semimetal phase with one nodal ring in the kx=0 plane, which is protected by the glide mirror symmetry when spin-orbit coupling (SOC) is ignored. The…
We compute the topological phase diagram of 2D tetragonal superconductors for the only possible nodeless pairing channels compatible with that crystal symmetry. Subject to a Zeeman field and spin-orbit coupling, we demonstrate that these…
Quasiparticle excitations of free electrons in condensed-matter physics, characterized by the dimensionality of the band crossing, can find their elementary-particle analogs in high-energy physics, such as Majorana, Weyl, and Dirac…
We theoretically show that IV-VI semiconducting compounds with low-temperature rhombohedral crystal structure represent a new potential platform for topological semimetals. By means of minimal $\mathbf{k}\cdot\mathbf{p}$ models we find that…
Topological semimetals generally contain heavy elements. Using density-functional theoretic calculations, we predict that three dense lithium polymorphs in the pressure range 200--360 GPa display nontrivial semimetallic electronic…
Ternary transition-metal germanide superconductors with nonsymmorphic symmetries offer promising platforms for symmetry-protected topological phases. In this work, we investigate ZrIrGe, which crystallizes in the nonsymmorphic TiNiSi-type…
Surfaces of three-dimensional topological insulators have emerged as one of the most remarkable states of condensed quantum matter1-5 where exotic electronic phases of Dirac particles should arise1,6-8. Here we report a discovery of surface…
The electronic and topological properties of single-layer X3YZ6 (X=Nb,Ta, Y=Si,Ge,Sn, Z=S,Se,Te) materials have been studied with the aid of first principles calculations. This kind of materials belong to topological semimetals (TMs) with…