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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…
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…
Lateral charge transport of a two-dimensional (2D) electronic system can be much influenced by feeding a current into another closely spaced 2D conductor, known as the Coulomb drag phenomenon -- a powerful probe of electron-electron…
Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural configurations and are more promising to find high-temperature…
Graphene has a high intrinsic thermal conductivity and a high electron mobility. The thermal conductivity of graphene can be significantly reduced when different carbon isotopes are mixed, which can enhance the performance of thermoelectric…
The quest for sustainable and efficient energy storage has driven the exploration of sodium-ion batteries (SIBs) as promising alternatives to lithium-ion systems. However, the larger ionic radius of sodium poses intrinsic challenges such as…
We report on Hybrid-Monte-Carlo simulations of the tight-binding model with long-range Coulomb interactions for the electronic properties of graphene. We investigate the spontaneous breaking of sublattice symmetry corresponding to a…
A study of possible superconducting phases of graphene has been constructed in detail. A realistic tight binding model, fit to ab initio calculations, accounts for the Li-decoration of graphene with broken lattice symmetry, and includes $s$…
Superatomic crystal is a class of hierarchical materials composed of atomically precise clusters assembled via van der Waals or covalent-like interactions. AuTe$_2$Se$_{4/3}$, an all-inorganic superatomic superconductor exhibiting…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
The discovery of superconductivity at 39 K in MgB2[1] raises many issues. One of the central questions is whether this new superconductor resembles a high-temperature-cuprate superconductor or a low-temperature metallic superconductor in…
Mercury chalcogenides is a class of materials that exhibit diverse structural phases under pressure, hosting exotic physical properties, including topological phases and chiral phonons. In particular, recent experimental results on HgS…
Inspired by the first boron-carbon (B-C) clathrate SrB$_3$C$_3$ and the ternary borohydride KB$_2$H$_8$ [Miao et al., Phys. Rev. B 104 L100504 (2021)], we have performed first-principles density functional theory calculations of the…
When a Josephson junction array is built with hybrid superconductor/metal/superconductor junctions, a quantum phase transition from a superconducting to a two-dimensional (2D) metallic ground state is predicted to happen upon increasing the…
Binary metal sulfides are potential material family for exploring high Tc superconductors under high pressure. In this work, we study the crystal structures, electronic structures and superconducting properties of the Lu-S system in the…
An intriguing aspect of unconventional superconductivity is that it always appears in the vicinity of other competing phases, whose suppression brings the full emergence of superconductivity. In the iron-pnictides, these competing phases…
Although 2D solids and their vdW heterostructures have garnered much attention recently, their amorphous forms have been less explored. We present a detailed analysis of the structural, electronic, and thermal properties of 2D amorphous…
Graphene nanoelectronics potential was limited by the lack of an intrinsic bandgap[1] and attempts to tailor a bandgap either by quantum confinement or by chemical functionalization failed to produce a semiconductor with a large enough band…
The quantum de Haas van Alphen (dHvA) and Shubnikov de Haas (SdH) oscillations measured in graphite were decomposed by pass-band filtering onto contributions from three different groups of carriers. We develop the two-dimensional phase…
The metal atoms, the alkali ones excepted, might provide the multiple outermost orbitals for the multi-orbital hybridizations with the out-of-plane $\pi$ bondings on the honeycomb lattice. This will dominate the fundamental properties of…