相关论文: Structural and electronic changes of pentacene ind…
Using the ab initio FLAPW-GGA method we examine the electronic band structure, densities of states, and the Fermi surface topology for a very recently synthesized ThCr2Si2-type potassium intercalated iron selenide superconductor KxFe2Se2.…
We have studied potassium-intercalated bulk HfS$_2$ and HfSe$_2$ by combining transmission electron energy loss spectroscopy, angle-resolved photoemission spectroscopy and density functional theory calculations. Calculations of the…
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…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
Controlling thermal transport at the nanoscale is vital for many applications. Previously, it has been shown that this control can be achieved with periodically nanostructured two-dimensional phononic crystals, for the case of suspended…
The ionization energy theory is used to calculate the evolution of the resistivity and specific heat curves with respect to different doping elements in the recently discovered superconducting Pnictide materials. Subsequently, the…
The mechanism of electron pairing in high-temperature superconductors is still the subject of intense debate. Here, we provide direct evidence of the role of structural dynamics, with selective atomic motions (buckling of copper-oxygen…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
Crystal structure and physical properties of the novel BiS2-based layered superconductors are briefly reviewed. Superconductivity in the BiS2-based layered compounds is induced by electron doping into the BiS2 conduction layers. The…
We report the synthesis and crystal structures of three new superconducting iron-platinum arsenides (CaFe1-xPtxAs)10Pt4-yAs8 (x = 0-0.15, y = 0-0.4). The structures are stacking variants of FeAs- and slightly puckered Pt4-yAs8-layers with…
Electronic polarization is evaluated in pentacene crystals and in thin films on a metallic substrate using a self-consistent method for computing charge redistribution in non-overlapping molecules. The optical dielectric constant and its…
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…
When the electron density of highly crystalline thin films is tuned by chemical doping or ionic liq- uid gating, interesting effects appear including unconventional superconductivity, sizeable spin-orbit coupling, competition with…
The occurrence of high temperature superconductivity, and the competition with magnetism, in stoichiometric and doped LaOFeAs and isostructural iron-oxypnictides is raising many fundamental questions about the electronic structure and…
Chemical doping is one of the most important strategies for tuning electrical properties of semiconductors, particularly thermoelectric materials. Generally, the main role of chemical doping lies in optimizing the carrier concentration, but…
We report the results of \textit{ab initio} simulations of the electronic properties of a chain of C$_{60}$ molecules encapsulated in a boron nitride nanotube - so called BN-nanopeapod. It is demonstrated that this structure can be…
Quasi-one-dimensional (Q1D) Cr-based pnictide K$_2$Cr$_3$As$_3$ has aroused great research interest due to its possible triplet superconducting pairing symmetry. Recent experiments have shown that incorporating hydrogen atoms into…
Single crystals of (Ca1-xLax)10(Pt3As8)(Fe2As2)5 (x = 0 to 0.182) superconductors have been grown and characterized by X-ray, microprobe, transport and thermodynamic measurements. Features in the magnetic susceptibility, specific heat and…
The Li$_2$S-P$_2$S$_5$ pseudo-binary system has been a valuable source of promising superionic conductors, with $\alpha$-Li$_3$PS$_4$, $\beta$-Li$_3$PS$_4$, HT-Li$_7$PS$_6$, and Li$_7$P$_3$S$_{11}$ having excellent room temperature Li-ion…
A technology of obtaining the single-phase ceramic samples of La1-xKxMnO3 manganites and the dependence of their structural parameters on the content of potassium has been described. Magnetocaloric effect (MCE) in the obtained samples has…