相关论文: A potential superhard carbon allotrope: T5-carbon

Superconductivity (SC) was experimentally observed for the first time in antimony polyhydride. The diamond anvil cell combined with laser heating system was used to synthesize the antimony polyhydride sample at high pressure and high…

The semimetallic Group V elements display a wealth of correlated electron phenomena due to a small indirect band overlap that leads to relatively small, but equal, numbers of holes and electrons at the Fermi energy with high mobility. Their…

Electrides are unique compounds where most of the electrons reside at interstitial regions of the crystal behaving as anions, which strongly determines its physical properties. Interestingly, the magnitude and distribution of interstitial…

To investigate the interaction between carbon and Mobius-type carbon nanobelts and nickel, cadmium, and lead nanoclusters, we utilized the semiempirical tight binding framework provided by xTB software. Through our calculations, we…

A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…

Heavily-boron-doped diamond films become superconducting with critical temperatures $T_c$ well above 4 K. Here we first measure the reflectivity of such a film down to 5 cm$^{-1}$, by also using Coherent Synchrotron Radiation. We thus…

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…

ZrTe$_5$ is considered a potential candidate for either a Dirac semimetal or a topological insulator in close proximity to a topological phase transition. Recent optical conductivity results motivated a two-band model with a conical…

Hafnium carbides are studied by a systematic search for possible stable stoichiometric compounds in the Hf-C system at ambient pressure using variable-composition ab initio evolutionary algorithm implemented in the USPEX code. In addition…

Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…

During past years, a number of reports have been published on synthesis of tetragonal allotrope of boron, t-B52 phase. However, no unambiguous characterization of the crystal structure has been performed to the present time, while…

The recently reported nickel carbide superconductor, body centered tetragonal $I4/mmm$ Th$_2$NiC$_2$ with T$_c$ = 8.5 K increasing to 11.2 K upon alloying Th with Sc, is found to have very fine structure in its electronic spectrum,…

We report an extensive study of the properties of carbyne using first-principles calculations. We investigate carbyne's mechanical response to tension, bending, and torsion deformations. Under tension, carbyne is about twice as stiff as the…

New approaches for the design of alloy systems with multiprincipal elements is recently researched in refractory materials field. However, most research aimed at arc melting process with weakness of coarsening of grains and inhomogeneous…

A new kind of three-dimensional carbon allotropes, termed carbon honeycomb (CHC), has recently been synthesized [PRL 116, 055501 (2016)]. Based on the experimental results, a family of graphene networks are constructed, and their electronic…

Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V…

In recent experiments, superconductivity and correlated insulating states were observed in twisted bilayer graphene (TBG) with small magic angles, which highlights the importance of the flat bands near Fermi energy. However, the moir\'e…

Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…

Structural and mechanical properties of B12-based orthorhombic metal carboborides are studied on the basis of first principle DFT approach. The simulations predict the existence of a new family of phases of the composition MeC2B12 (Me=Mg,…

We report on the superconductivity in ternary transition metal tellurides Ta2Pd3Te5 and Nb2Pd3Te5, which have a one-dimensional crystal structure. Single-crystalline and polycrystalline samples of Ta2Pd3Te5 show nonmetallic electron…