相关论文: Van der Waals density functional study of the stru…

A systemically theoretical study has been presented to explored the crystal structures and electronic characteristics of polycyclic aromatic hydrocarbons (PAHs), such as solid phenanthrene, picene, 1,2;8,9-dibenzopentacene, and…

The geometrical and electronic structure of potassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene…

Several examples of metallic electron doped polycyclic aromatic hydrocarbons (PAHs) molecular crystals have recently been experimentally proposed. Some of them have superconducting components, but most other details are still unknown…

The structure and electronic density of states in layered LnFeAsO$_{1-x}$F$_x$ (Ln=La,Sm; $x$=0.0, 0.125, 0.25) are investigated using density functional theory. For the $x$=0.0 system we predict a complex potential energy surface, formed…

We systematically investigate the crystal structure of Ba-doped phenanthrene with various Ba doping levels by the first principle calculation method combining with the X-ray diffraction (XRD) spectra simulation. The optimized lattice…

Alkali doped aromatic compounds have shown evidence of metallic and superconducting phases whose precise nature is still mysterious. In potassium and rubidium doped phenanthrene, superconducting temperatures around 5 K have been detected,…

Combining single-layer two-dimensional semiconducting transition metal dichalcogenides (TMDs) with graphene layer in van der Waals heterostructures offers an intriguing means of controlling the electronic properties through these…

Here, we use atomic resolution scanning transmission electron microscopy (STEM) and first principles calculations to study the atomic and electronic structure of strongly charged domain walls in $\alpha$-In$_2$Se$_3$. STEM imaging and…

We successfully synthesized La- and Sm-doped phenanthrene powder samples and discovered superconductivity at $T_{\rm c}$ around 6 K in them. The $T_{\rm c}$s are 6.1 K for LaPhenanthrene and 6.0 K for SmPhenanthrene, which are enhanced by…

We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals…

We report the crystal growth and structural and electronic properties of superconducting, van der Waals layered PtTe. Easily cleavable crystals with a plate-like morphology consistent with the layered structure were grown from a platinum…

The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…

We discover superconductivity in alkali-earth metals doped phenanthrene. The superconducting critical temperatures \emph{T}$_c$ are 5.6 K and 5.4 K for Sr$_{1.5}$phenanthrene and Ba$_{1.5}$phenanthrene, respectively. The shielding fraction…

The geometrical and electronic structure of tripotassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene…

Freestanding van der Waals crystals made of single-atom carbon chains (carbynes) have been recently realized technologically. Here we investigate their electronic and optical properties experimentally, by continuous-wave and time-resolved…

The paper discusses a model of Van der Waals crystals in which band-gap structures do not form. An effect of strong and chaotic electron-electron repulsion, which was excluded from consideration in the traditional approach, is taken into…

The electronic band structures of the LaOFeP superconductor have been calculated theoretically by the first principles method and measured experimentally by electron energy loss spectroscopy. The calculations indicate that the Fe atom in…

The electronic structure in unconventional superconductors holds a key to understand the momentum-dependent pairing interactions and the resulting superconducting gap function. In superconducting Fe-based chalcogenides, there have been…

Assembling different two-dimensional (2D) crystals, covering a very broad range of properties, into van der Waals (vdW) heterostructures enables the unprecedented possibilities for combining the best of different ingredients in one…

We present density functional theory (DFT) calculations and a full set of X-ray spectra (resonant inelastic X-ray scattering and X-ray photoelectron spectra) measurements of single crystal CaFe2As2. The experimental valence band spectra are…