相关论文: Structural and electronic changes of pentacene ind…

Following the idea that hydrogen-rich compounds might be high-T$_c$ superconductors at high pressures, and the very recent breakthrough in predicting and synthesizing hydrogen sulfide with record-high T$_c$ = 203 K, ab initio evolutionary…

We report the first investigation of the photo-response of the conductivity of a new class of organic semiconductors based on functionalized pentacene. These materials form high quality single crystals that exhibit a thermally activated…

We present a computational investigation into the effects of chemical doping with 15 different elements on phase stability and superconductivity in the LaH10 structure. Most doping elements were found to induce softening of phonon modes,…

In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure of CaS to explore the new dilute magnetic semiconductor compounds. The calculations…

Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory.…

To veryfy "hot supreconductivity" recently proposed in lanthanum hydride-based compounds, we explored thermodynamically stable and superconducting phases in the lanthanum (La)-platinum (Pt)-hydrogen (H) ternary system at 20 GPa using an…

Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…

We performed electron energy-loss spectroscopy studies in transmission in order to obtain insight into the electronic properties of potassium intercalated coronene, a recently discovered superconductor with a rather high transition…

An overview of the crystal structures and physical properties of the recently discovered iron-platinum-arsenide superconductors, Ca10(PtnAs8)(Fe2-xPtxAs2)5 (n = 3 and 4), which have a superconducting transition temperature up to 38 K, is…

Advances in research have sparked an increasing curiosity in understanding the plasmonic excitation properties of molecular-scale systems. Polycyclic aromatic hydrocarbons, as the fundamental building blocks of graphene, have been…

The spectacular metal-to-insulator transition of V2O3 can be progressively suppressed in thin film samples. Evidence for phase separation was observed using microbridges as a mesoscopic probe of transport properties where the same film…

Extending chip performance beyond current limits of miniaturisation requires new materials and functionalities that integrate well with the silicon platform. Germanium fits these requirements and has been proposed as a high-mobility channel…

The newly discovered superconductors A2Cr3As3 (A = K, Rb, Cs), with a quasi-one-dimensional crystal structure have attracted considerable interest. The crystal structure consists of double-walled tubes of [Cr3As3]^(2-) that extend along the…

Recently, superconductivity in potassium (K) doped p-terphenyl (C18H14) has been suggested by the possible observation of the Meissner effect and subsequent photoemission spectroscopy measurements, but the detailed lattice structure and…

We report the observation of superconductivity at 33 K in K-doped 1,2:8,9-dibenzopentacene (C30H18). This is higher than any Tc reported previously for an organic superconductor besides the alkali-metal doped C60. This finding provides an…

Strontium titanate is an incipient ferroelectric in which superconductivity emerges at exceptionally low doping levels. Remarkably, stabilizing the polar phase through strain or chemical substitution has been shown to significantly enhance…

Hierarchically nanostructured materials, where disorder is introduced in various length scales (at the atomic scale, the nanoscale, and the mesoscale) is one of the most promising directions to achieve extremely low thermal conductivities…

Metal-insulator transition underlies many remarkable and technologically important phenomena in VO2. Even though its monoclinic structure had before been the reserve of the insulating state, recent experiments have observed an unexpected…

In the present paper we report comprehensive analysis of the thermodynamic properties of novel hydrogen dominant potassium hydride superconductor (KH$_{6}$). Our computations are conducted within the Eliashberg theory which yields…

Based on first-principles simulations and calculations, we explore the evolution of crystal structure, electronic structure and transport properties of quasi 2D layered PdS2 under uniaxial stress and hydrostatic pressure. The coordination…