Related papers: Electronic Structure of Superconducting Ba6c60
Various transition metal trichalcogenides (TMTC) show the charge-density-wave and superconductivity, which provide an ideal platform to study the correlation between these two orderings and the mechanism of superconductivity. Currently,…
We present a theoretical study of electronic transport in a hybrid junction consisting of an excitonic insulator sandwiched between a normal and a superconducting electrode. The normal region is described as a two-band semimetal and the…
We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best…
We present the crystal structure and low temperature electronic transport properties of the intermetallic commonly known as BeB_2. In contrast to the much simpler AlB_2-type structure of the 39K superconductor MgB_2, BeB_2 forms a complex…
We employ ab-initio electronic structure calculations to search for spin gapless semiconductors, a recently identified new class of materials, among the inverse Heusler compounds. The occurrence of this property is not accompanied by a…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
We report synthesis, characterization, and physical properties of layered bismuth-sulfide compounds La2O2Bi3-xPb1+xS6. We synthesized a new La2O2Bi3PbS6 compound, whose crystal structure is similar to those of the La2O2Bi3AgS6…
Material with metallic $\sigma$-bonding bands is expected to be a high-temperature superconductor, due to the sensitivity of $\sigma$ electrons to lattice vibration. Based on the first-principles calculations, electronic structures of…
The electronic structure of a new charge-density-wave/ superconductor system, 1T-CuxTiSe2, has been studied by photoemission spectroscopy. A correlated semiconductor band structure is revealed for the undoped case. With Cu doping, the…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Using density functional theory we demonstrate that superconductivity in C6Ca is due to a phonon-mediated mechanism with electron-phonon coupling 0.83 and phonon-frequency logarithmic-average 24.7 meV. The calculated isotope exponents are…
Boron carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B 107, 014508 (2023)], we identified a new conventional superconductor of LiB3C at 100 GPa. Here, we aim to extend the…
We report a first-principles electronic-structure calculation on C and BN hybrid zigzag nanoribbons. We find that half-metallicity can arise in the hybrid nanoribbons even though stand-alone C or BN nanoribbon possesses a finite band gap.…
We consider theoretically the electronic structure of quasi-two and quasi-one-dimensional heterostructures comprised of III-V and II-VI semiconductors such as InAs/GaInSb and HgCdTe. We show that not only a Dirac-like dispersion exists in…
We report the superconductivity of a new quaternary compound ThMo$_2$Si$_2$C, synthesized with the arc-melting technique. The compound crystallizes in a tetragonal CeCr$_2$Si$_2$C-type structure with cell parameters of $a$ = 4.2296 \r{A}and…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
Crystal structure searching and ab initio calculations have been used here to explore low-energy structures of boron carbides under high pressure. Under pressures of 85-110 GPa, a metastable B6C with R-3m symmetry is found to be…
Electron Spin Resonance and optical reflectivity measurements demonstrate a metal-insulator transition in Na_2CsC_60 as the system passes from the low temperature simple cubic to the high temperature {\it fcc} structure above 300 K. The…
In this paper, by first principle calculations, we investigate systematically the band topology of a new half-Heusler family with composition of I(A)-III(A)-IV(A). The results clearly show that many of the I-III-IV half-Heusler compounds…
Recent observation of proximity effect \cite{Morpurgo:2007} has ignited interest in superconductivity in graphene and its derivatives. We consider Ca-intercalated graphene bilayer and argue that it is a superconductor, and likely with a…