Related papers: U-carbon: metallic and magnetic
The phonon properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were explored by means of first-principles calculations. Results of…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…
While graphene oxide (GO) is representative of a disordered phase of oxocarbons with lackluster electronic properties, the coexistence of ordered, stoichiometric solid-state carbon oxides with graphene brings renewed momentum to the…
The localized f-electrons enrich the magnetic properties in rare-earth-based intermetallics. Among those, compounds with heavier 4d and 5d transition metals are even more fascinating because anomalous electronic properties may be induced by…
Disordered hyperuniform (DHU) states are recently discovered exotic states of condensed matter. DHU systems are similar to liquids or glasses in that they are statistically isotropic and lack conventional long-range translational and…
Since its discovery in 2004, graphene, a two-dimensional hexagonal carbon allotrope, has generated great interest and spurred research activity from materials science to particle physics and vice versa. In particular, graphene has been…
A metallic covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of an $sp^3$ carbon framework that acts as a diamond anvil cell by constraining the distance between parallel cis-polyacetylene…
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds…
Silicon carbide has excellent physical properties, such as high stability, thermal conductivity, and mechanical strength. It has been widely used in high-power devices, catalysis, material processing, and other fields and is of great…
Laser heating of rhenium in a diamond anvil cell to 3000 K at about 200 GPa results in formation of two previously unknown rhenium carbides, hexagonal WC-type structured ReC and orthorhombic TiSi2-type structured ReC2. The Re-C slid…
2D magnetism in triangular lattices has already shown potential for hosting exotic magnetic states. Control of these magnetic states, both in terms of magnetic properties and in terms of charge doping would be the next step. This makes…
Studies on oxide quasi-two dimensional electron gas (q2DEG) have been a playground for the discovery of novel and sometimes unexpected phenomena, like the reported magnetism at the surface and at the interface between LaAlO$_{3}$ and…
The discovery of nearly room-temperature superconductivity in superhydrides has motivated further materials research for conventional superconductors. To realize the moderately high critical temperature $(T_\mathrm{c})$ in materials…
The discovery of superconductivity in 3$d$-transition metal compounds with strong magnetism is interesting but rare. Especially for Mn-based compounds, there exist only very limited materials that show superconductivity. Here, we report the…
Magnetism of 3d transition metals at high density has always received wide interest due to existence of magnetism at the core of the Earth. For ferromagnetic cobalt, although there is a theoretical prediction that its magnetic moment would…
The abundant bonding possibilities of Carbon stimulate the design of numerous carbon allotropes, promising the foundation for exploring structure-functionality relationships. Herein, utilizing the space bending strategy, we successfully…
Transition metal oxides with 4d or 5d metals are of great interest due to the competing interactions, of the Coulomb repulsion and the itineracy of the d-electrons, opening a possibility of building new quantum ground states. Particularly…
Recently, a new carbon 3D carbon allotrope named pentadiamond was proposed. Pentadiamond is composed of carbon atoms in mixed sp$^2$ and sp$^3$-like hybridization. In this work, we have carried out a detailed investigation of the electronic…
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…