相关论文: Simple Cubic Carbon Phase C21-sc: A Promising Supe…
Search for new high-temperature superconductors and insight into their superconducting mechanism are of fundamental importance in condensed matter physics. The discovery of near-room temperature superconductivity at more than a million…
Finding intrinsic carbon superconductor is an interesting topic. Based on density functional first-principles calculations, we first study the phonon-mediated superconductivity in a cubic metallic carbon allotrope, namely sc-C$_{20}$, which…
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…
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…
Four sp3 carbon allotropes with six, eight, and 16 atoms per primitive cell have been derived using a combination of metadynamics simulations and topological scan. A chiral orthorhombic phase oC16 (C2221) was found to be harder than…
Carbon can exist as isolated dumbbell, one-dimensional (1D) chain, 2D plane, and 3D network in carbon solids or carbon-based compounds, which attributes to its rich chemical binding way, including sp-, sp2-, and sp3-hybridized bonds. Sp2…
Two new carbon allotropes (H-carbon and S-carbon) are proposed, as possible candidates for the intermediate superhard phases between graphite and diamond obtained in the process of cold compressing graphite, based on the results of…
The discoveries of superconductivity in heavily boron-doped diamond (C:B) in 2004 and silicon (Si:B) in 2006 renew the interest in the superconducting state of semiconductors. Charge-carrier doping of wide-gap semiconductors leads to a…
Silicon, one of the most abundant elements found on Earth, has been an excellent choice of the semiconductor industry for ages. Despite it's remarkable applications in modern semiconductor-based electronic devices, the potential of cubic…
Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp3 bonds…
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these charac- teristics and have even been expected to be harder…
New carbon forms exhibiting extraordinary physico-chemical properties can be generated from nanostructured precursors under extreme pressure. Nevertheless, synthesis of such fascinating materials is often not well understood that results,…
Silicon carbide (SiC), is an artificial semiconductor used for high-power transistors and blue LEDs, for its extraordinary properties. SiC would be attractive for more applications, but large-scale or large-surface area fabrication, with…
In 2004 the discovery of superconductivity in heavily boron-doped diamond (C:B) led to an increasing interest in the superconducting phases of wide-gap semiconductors. Subsequently superconductivity was found in heavily boron-doped cubic…
Superstructures of cubic and hexagonal diamonds (h- and c-diamond) comprising a family of stable diamond-like $sp^3$ hybridized novel carbon allotropes are proposed, which are referred to as U$_n$-carbon where $n \geq 2$ denotes the number…
Atomically thin graphene exhibits fascinating mechanical properties, although its hardness and transverse stiffness are inferior to those of diamond. To date, there hasn't been any practical demonstration of the transformation of…
Single-layer superconductors are ideal materials for fabricating superconducting nano devices. However, up to date, very few single-layer elemental superconductors have been predicted and especially no one has been successfully synthesized…
We investigate the superconductivity of carbon compounds with a sodalite structure, which are similar to hydrogen compounds showing the high-temperature superconductivity. A systematic analysis by first-principles calculations is carried…
A body-centered tetragonal carbon (bct-Carbon) allotrope has been predicted to be a transparent carbon polymorph obtained under pressure. The structural transition pathways from graphite to diamond, M-Carbon, and bct-Carbon are simulated…
As the simplest element in nature, unraveling the phase diagram of hydrogen is a primary task for condensed matter physics. As conjectured many decades ago, in the low-temperature and high-pressure part of the phase diagram, solid hydrogen…