相关论文: Gigantic work function in layered AgF2
Multi-layered materials provide fascinating platforms to realize various functional properties, possibly leading to future electronic devices controlled by external fields. In particular, layered magnets coupled with conducting layers have…
Covalent organic frameworks (COFs) offer a high degree of chemical and structural flexibility. There is a large family of COFs built from 2D sheets that are stacked to form extended crystals. While it has been common to represent the…
The iron-based pnictide LaFe2As2 is not superconducting as-synthesized, but it becomes such below Tc around 12 K upon annealing, as a consequence of a structural transition from a phase with collapsed tetragonal crystal structure to an…
Interlayer coupling is strongly implicated in the complex electronic properties of 1$T$-TaS$_2$ , but the interplay between this and electronic correlations remains unresolved. Here, we employ angle-resolved photoemission spectroscopy…
Chemical bonding and electronic structure of MgB2, a boron-based newly discovered superconductor, is studied using self-consistent band structure techniques. Analysis of the transformation of the band structure for the hypothetical series…
LaCo2B2 with a ThCr2Si2-type structure composed of alternately stacked La and CoB layers exhibits metallic electrical conductivity and Pauli paramagnetic behavior down to 2K. Bulk superconductivity with a Tc of ~4K emerges upon substitution…
Transition metal dichalcogenides like MoS2 can exist many phases like the semiconducting 2H and the metallic 1T phases which have shown intriguing properties for energy and electrocatalytic applications. However, the 2H and 1T phases…
We show that the layered-structure BaCuS$_2$ is a moderately correlated electron system in which the electronic structure of the CuS layer bears a resemblance to those in both cuprates and iron-based superconductors. Theoretical…
We study the electronic structure and superconductivity in CuO$_2$ monolayer grown recently on $d$-wave cuprate superconductor Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$. Density functional theory calculations indicate significant charge transfer…
A major remaining challenge in the superconducting cuprates is the unambiguous differentiation of the composition and electronic structure of the CuO$_2$ layers and those of the intermediate layers. The large c axis for these materials…
We report a computational survey of chemical doping of silver(II) fluoride, an oxocuprate analog. We find that the ground-state solutions exhibit strong tendency for localization of defects and for phase separation. The additional…
The layered lithium borocarbide LiBC, isovalent with and structurally similar to the superconductor MgB2, is an insulator due to the modulation within the hexagonal layers (BC vs. B2). We show that hole-doping of LiBC results in Fermi…
BaFe2S3 is a special iron superconductor with two-leg ladder structure which can help to unravel the role played by the electronic correlations in high-Tc superconductivity. At zero pressure it is insulating with stripe antiferromagnetic…
Copper(II) silver(II) sulfate crystallizes in a monoclinic CuSO4-related structure with P21/n symmetry. This quasi-ternary compound features [Ag(SO4)2]2- layers, while the remaining cationic sites may be occupied either completely or…
Interlayer coupling can significantly influence the physical properties of layered transition metal compounds. The superconductivity in layered Mo$_2$C systems, belonging to the emergent family of MXene, has garnered considerable attention.…
We predict Co-based chalcogenides with a diamond-like structure can host unconventional high temperature superconductivity (high-$T_c$). The essential electronic physics in these materials stems from the Co layers with each layer being…
The electronic transport properties of graphene-based superlattice structures are investigated. A graphene-based modulation-doped superlattice structure geometry is proposed and consist of periodically arranged alternate layers:…
AgSbTe2 is a well-known thermoelectric material with a high Seebeck coefficient and intrinsically low thermal conductivity, but its behavior under pressure remains largely unexplored. Here we report a systematic investigation of the…
Superconductivity in intercalated graphite CaC6 and H under extreme pressure, in the framework of superconducting density functional theory, is discussed. A detailed analysis on how the electron-phonon and electron-electron interactions…
We report a novel high pressure structural sequence for the functionally graded thermoelectric, narrow band gap semiconductor AgSbTe$_{2}$, using angle dispersive x-ray diffraction in a diamond anvil cell with synchrotron radiation at room…