相关论文: Four superhard carbon allotropes: First-principle …

Carbon, the basic building block of our universe, enjoys a vast number of allotropic structures. Owing to its bonding characteristic, most carbon allotropes possess the motif of hexagonal rings. Here, with first-principles calculations, we…

Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…

The transition metal carbide superconductor Sc3CoC4 may represent a new benchmark system of quasi-1D superconducting behavior. We investigate the superconducting transition of a high-quality single crystalline sample by electrical transport…

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…

Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…

The electronic properties of ABX3 (A = Cs, CH3NH3, NH2CHNH2; B = Sn, Pb; X = Cl, Br, I) type compounds in the cubic phase are systematically studied using the first-principles calculations. We find that these compounds have direct band gaps…

We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…

The extreme instability and strong chemical activity of carbyne, the infinite sp1 hybridized carbon chain, are responsible for its low possibility to survive in ambient conditions. Therefore, much less has been possible to explore about…

The 12442 compounds are a recently discovered family of iron-based superconductors, that share several features with the cuprates due to their strongly anisotropic structure, but are so far poorly understood. Here, we report on the gap…

We show that the commonly used lowest-order theory of phonon-phonon interactions frequently fails to accurately describe the anharmonic phonon decay rates and thermal conductivity ($\kappa$), even among strongly bonded crystals. Applying a…

The in-plane thermal conductivity of iron-based superconductor Ca$_{10}$(Pt$_{4-\delta}$As$_8$)((Fe$_{1-x}$Pt$_{x}$)$_2$As$_2$)$_5$ single crystal (``10-4-8", $T_c$ = 22 K) was measured down to 80 mK. In zero field, the residual linear term…

The kagome lattice has emerged as a fertile ground for exotic quantum phenomena, including superconductivity, charge density waves, and topologically nontrivial states. While AV3Sb5 (A = K, Rb, Cs) compounds have been extensively studied in…

In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experimental advances, we employed first-principles simulations to…

First-principles calculations were carried out to provide a chemical basis for proposed structures associated with the recently reported room-temperature superconductivity in a carbonaceous sulfur hydride material under pressure.…

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…

Bottom-up synthesis from molecular precursors is a powerful route for the creation of novel synthetic carbon-based low-dimensional materials, such as planar carbon lattices. The wealth of conceivable precursor molecules introduces a…

Topological crystalline metals/semimetals (TCMs) have stimulated a great research interest, which broaden the classification of topological phases and provide a valuable platform to explore topological superconductivity. Here, we report the…

Nonbenzenoid carbon frameworks expand low-dimensional material design via controlled asymmetry. Here, we show the experimentally realized 4-5-6-8 carbon nanoribbon establishes a topology-driven paradigm for multiproperty engineering, not…

We have systematically studied the mechanical stability of all noble metal carbides with the rock-salt structure by calculating their elastic constants within the density function theory scheme. It was found that only four carbides (RuC,…

We review the characteristics of some carbon based novel superconductors which emerged in the past two decades since the discovery of superconductivity in the high-T_c oxocuprates. In particular, we summarize the properties of ternary…