相关论文: Electronic structure of solid coronene: difference…
We report LDA calculated band structure, densities of states and Fermi surfaces for recently discovered Pt-pnictide superconductors APt3P (A=Ca,Sr,La), confirming their multiple band nature. Electronic structure is essentially three…
Thin films of cuprate superconductors are easier to control in terms of doping as compared to bulk samples. However, they require specific substrates to facilitate epitaxial growth. These substrates are often incompatible with materials…
The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…
We present a compositional and structural investigation of silicene, germanene, and stanene bilayers from first-principles. Due to the staggering of the individual layers, several stacking patterns are possible, most of which are not…
The electronic structure and chemical bonding of the recently discovered inverse perovskite Sc3AlN, in comparison to ScN and Sc metal have been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Sc L, N K, Al L1,…
Using angle-resolved photoemission spectroscopy, we studied the electronic structure of NaFe$_{1-x}$Co$_x$As from an optimally doped superconducting compound ($x=0.028$) to a heavily overdoped non-superconducting one ($x=0.109$). Similar to…
We examine the interdependence of structural and electronic properties of two substituted pyrene crystals by means of combined spectroscopic probes and density-functional theory calculations. One derivative features n-hexyl side groups,…
The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…
Two recent preprints in the physics archive (arXiv) have called attention as they claim experimental evidence that a Cu-substituted apatite material (dubbed LK-99) exhibits superconductivity at room temperature and pressure. If this proves…
Within the framework of the kinetic energy driven superconductivity, the electronic structure of bilayer cuprate superconductors in the superconducting state is studied. It is shown that the electron spectrum of bilayer cuprate…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
In the iron-based superconductors, understanding the relation between superconductivity and electronic structure upon doping is crucial for exploring the pairing mechanism. Recently it was found that in iron selenide (FeSe), enhanced…
A recent paper [Lee {\em et al.}, J. Korean Cryt. Growth Cryst. Techn. {\bf 33}, 61 (2023)] provides some experimental indications that Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O with $x\approx 1$, coined LK-99, might be a room-temperature…
We report the electronic structure of the iron-chalcogenide superconductor, Fe1.04(Te0.66Se0.34), obtained with high resolution angle-resolved photoemission spectroscopy and density functional calculations. In photoemission measurements,…
We report results of \textit{ab initio} electronic structure and quantum conductance calculations indicating the emergence of conduction at the surface of semiconducting carbon foams. Occurrence of new conduction states is intimately linked…
A long-standing unsolved problem is how a microscopic theory of superconductivity in cuprate superconductors based on the charge-spin separation can produce a large electron Fermi surface. Within the framework of the kinetic-energy driven…
We present an investigation on electronic structure of 1T-TiTe2 material via high-resolution angle-resolved photoemission spectroscopy (ARPES), utilizing tunable photon energy excitations. The typical semimetal-like electronic structure is…
The hexagonal phase SrPtAs (s.g. P6/mmm; #194) with a honeycomb lattice structure very recently was declared as a new low-temperature (TC ~ 4.2K) superconductor. Here by means of first-principles calculations the optimized structural…
Silicon oxide can be formed in a crystalline form, when prepared on a metallic substrate. It is a candidate support catalyst and possibly the ultimately-thin version of a dielectric host material for two-dimensional materials (2D) and…
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…