相关论文: Motif based high-throughput structure prediction o…
Disordered forms of carbon are an important class of materials for applications such as thermal management. However, a comprehensive theoretical understanding of the structural dependence of thermal transport and the underlying microscopic…
Monolayer hexagonal boron nitride is a prototypical planar 2-dimensional system material and has been the subject of many investigations of its exceptional vibrational, spectroscopic and transport properties. The lattice thermal…
The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…
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…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
Monolayer molybdenum disulfide (MoS2) has a honeycomb crystal structure. We consider the triangular sublattice of molybdenum atoms and introduce a simple tight-binding Hamiltonian for studying the phase transition and topological…
First-principles computations are the driving force behind numerous discoveries of hydride-based superconductors, mostly at high pressures, during the last decade. Machine-learning (ML) approaches can further accelerate the future…
Recently, an atomic-scale two-dimensional silicon carbide monolayer has been synthesized {[}Polley \emph{et al., }Phys. Rev. Lett. \textbf{130},076203 (2023){]} which opens up new possibilities for developing next-generation electronic and…
Here we report the discovery of the first ternary molybdenum pnictide based superconductor K2Mo3As3. Polycrystalline samples were synthesized by the conventional solid state reaction method. X-ray diffraction analysis reveals a…
Delithiation of the known layered LiBC compound was predicted to induce conventional superconductivity at liquid nitrogen temperatures but extensive experimental work over the past two decades has detected no signs of the expected…
The theory of symmetry indicators has enabled database searches for topological materials in normal conducting phases, which has led to several encyclopedic topological material databases. To date, such a database for topological…
Superconductivity is a remarkable phenomenon in condensed matter physics, which comprises a fascinating array of properties expected to revolutionize energy-related technologies and pertinent fundamental research. However, the field faces…
Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we…
The two-dimensional boron monolayers were reported to be metallic both in previous theoretical predictions and experimental observations, however, we have firstly found a family of boron monolayers with the novel semiconducting property as…
The discovery of superconductivity in Magnesium Diborate (MgB$_2$) has stimulated great interest in the search of new superconductors with similar lattice structures. Unlike cuprate or iron-based superconductors, MgB$_2$ is indisputably a…
Understanding the mechanism of high temperature (high Tc) superconductivity is a central problem in condensed matter physics. It is often speculated that high Tc superconductivity arises from a doped Mott insulator as described by the…
The enchanting Dirac fermions in graphene stimulated us to seek for other two-dimensional (2D) Dirac materials, and boron monolayers may be a good candidate. So far, a number of monolayer boron sheets have been theoretically predicted, and…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
Recent discovery of topological superconductors (TSCs) has sparked enormous interest. Realization of TSC requires a delicate tuning of multiple microscopic parameters, which remains a great challenge. Here, we develop a first-principles…
Application of transition metal dichalcogenides (TMDC) in photonic, optoelectronic or valleytronic devices requires the growth of continuous monolayers, heterostructures and alloys of different materials in a single process. We present a…