Related papers: Three-dimensional Pentagon Carbon with a genesis o…
Carbon enjoys a vast number of allotropic forms, each possessing unique properties determined by the lattice structures and bonding characters. Here, based on first-principles calculations, we propose a new three-dimensional carbon…
We introduce 3D-DPhyne, a novel three-dimensional (3D) carbon allotrope derived from the dodecaphenylyne framework, and investigate its structural, electronic, optical, and mechanical properties using first-principles calculations. The…
Novel fermionic quasiparticles with integer pseudospins in some energy bands, such as pseudospin-1 triple-point fermions, recently attract increasing interest since they are beyond the conventional spin-$1/2$ Dirac and Weyl counterparts. In…
We predict a new three-dimensional (3D) boron allotrope based on systematic first-principles electronic structure calculations. This allotrope can be derived by substituting each carbon atom in a hexagonal diamond lattice with a B$_{4}$…
Topological metals and semimetals (TMs) have recently drawn significant interest. These materials give rise to condensed matter realizations of many important concepts in high-energy physics, leading to wide-ranging protected properties in…
Two novel two-dimensional carbon allotropes comprised of octagons and pentagons are proposed based on the first-principles calculations. The two carbon allotropes, named OPG-L and OPG-Z, are found to have distinct properties. OPG-L is…
The exploration of topological phases in carbon allotropes offers a fascinating avenue to realize topological devices based on carbon materials. Here, using first-principles calculations, we propose a novel metastable carbon allotrope,…
In past decades, the ever-expanding library of 2D carbon allotropes has yielded a broad range of exotic properties for the future carbon-based electronics. However, the known allotropes are all intrinsic nonmagnetic due to the paired…
Topological Dirac and Weyl semimetals not only host quasiparticles analogous to the elementary fermionic particles in high-energy physics, but also have nontrivial band topology manifested by exotic Fermi arcs on the surface. Recent…
Carbon, as one of the most common element in the earth, constructs hundreds of allotropic phases to present rich physical nature. In this work, by combining the ab inito calculations and symmetry analyses method, we systematically study a…
We study the electronic band structure of three-dimensional ABC-stacked (rhombohedral) graphdiyne, which is a new planar carbon allotrope recently fabricated. Using the first-principles calculation, we show that the system is a nodal-line…
Topological semimetals with different types of band crossings provide a rich platform to realize novel fermionic excitations, known as topological fermions. In particular, some fermionic excitations can be direct analogues of elementary…
Topological band theory has revolutionized our understanding of electronic structure of materials, in particular, a novel state - Weyl semimetal - has been predicted for systems with strong spin-orbit coupling (SOC). Here, a new class of…
Using systematic evolutionary structure searching we propose a new carbon allotrope, phagraphene, standing for penta-hexa-hepta-graphene, because the structure is composed of 5-6-7 carbon rings. This two-dimensional (2D) carbon structure is…
In this work, we investigate the electronic and magnetic properties of single-layer pentahexoctite, a two-dimensional carbon allotrope patterned by pentagons, hexagons, and octagons. Using density functional theory (DFT) calculations…
Three-dimensional (3D) topological semimetals represent a new class of topological matters. The study of this family of materials has been at the frontiers of condensed matter physics, and many breakthroughs have been made. Several…
Pentagon is one of the most beautiful geometric structures in nature, but it is rarely seen simply because five-fold symmetry is mathematically forbidden in a 2D or 3D periodic lattices. Fortunately, pentagon as a structural element is…
Condensed matter systems can host quasiparticle excitations that are analogues to elementary particles such as Majorana, Weyl, and Dirac fermions. Recent advances in band theory have expanded the classification of fermions in crystals, and…
Carbon allotropes have a large family of materials with varieties of crystal structures and properties and can realize different topological phases. Using first principles calculations, we predict a new two-dimensional (2D) carbon…
We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic, mechanical, electronic, and optical properties were…