相关论文: Two-dimensional ReN$_2$ materials from first princ…
Two-dimensional (2D) materials enable new types of magnetic and electronic phases mediated by their reduced dimensionality like magic-angle induced phase transitions, 2D Ising antiferromagnets and ferromagnetism in 2D atomic layers and…
Graphene and related two-dimensional (2D) materials associate remarkable mechanical, electronic, optical and phononic properties. As such, 2D materials are promising for hybrid systems that couple their elementary excitations (excitons,…
Unlike the ferropnictide superconductors, which crystallize in a tetragonal crystal structure, binary FeAs forms in an orthorhombic crystal structure, where the local atomic environment resembles a highly distorted variant of the FeAs4…
The electronic structure of two-dimensional (2D) semiconductors can be significantly altered by screening effects, either from free charge carriers in the material itself, or by environmental screening from the surrounding medium. The…
Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $\Gamma$ points for the 2D material hexagonal boron arsenide (h-BAs)…
This work reports on the elastic and electronic properties of the newly discovered superconductor Th2NiC2 (A .Machado, et al., Supercond. Sci. Technol. 25 (2012) 045010) as obtained within ab initio calculations. We found that Th2NiC2 is…
Motivated by the recent indications of ferromagnetism in transition metal oxide heterostructures, we propose a possible mechanism to generate ferromagnetism for itinerant t2g systems in two spatial dimensions that does not rely on the…
Graphene as a two-dimensional (2D) topological Dirac semimetal has attracted much attention for its outstanding properties and potential applications. However, three-dimensional (3D) topological semimetals for carbon materials are still…
We report intrinsic ferromagnetism in monolayer electrides or electrenes, in which excess electrons act as anions. Our first-principles calculations demonstrate that magnetism in such electron-rich two-dimensional (2D) materials originates…
We present ab initio calculations which show that the direct-band-gap, effective masses and Fermi velocities of charge carriers in ZnO monolayer (ML-ZnO) in graphene-like honeycomb structure are all tunable by application of in-plane…
The rhenium-based transition metal dichalcogenides (TMDs) are atypical of the TMD family due to their highly anisotropic crystalline structure and are recognized as promising materials for two dimensional heterostructure devices. The nature…
Dirac materials have unique transport properties, partly due to the presence of surface states. A new type of Dirac materials, protected by non-symmorphic symmetries was recently proposed by Young and Kane [1]. By breaking of time reversal…
Using first-principles density functional theoretical analysis, we predict coexisting ferroelectric and semi-metallic states in two-dimensional monolayer of h-NbN subjected to electric field and in-plane strain ($\epsilon$). At strains…
The present work reports on the new soft ferromagnetic Heusler phases Fe2NiGe, Fe2CuGa, and Fe2CuAl, which in previous theoretical studies have been predicted to exist in a tetragonal regular Heusler structure. Together with the known…
Two-dimensional (2D) ferroelectric (FE) materials are promising compounds for next-generation nonvolatile memories, due to their low energy consumption and high endurance. Among them, {\alpha}-In$_{2}$Se$_{3}$ has drawn particular attention…
We study the electronic band structure and optical conductivity of an array of tunnel-coupled array of graphene nanoribbons. We show that due to the coupling of electronic edge states for the zigzag nanoribbon structure, the Fermi surface…
The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as in graphene, a soft mode occurs at the K-point in BN,…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
Two-dimensional materials have unusual phonon structures due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional…
The combination of two-dimensional (2D) materials into vertical heterostructures has emerged as a promising path to designer quantum materials with exotic properties. Here, we extend this concept from inorganic 2D materials to 2D…