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Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…
Material inhomogeneities in a superconductor generically lead to broadening of the density of states and to subgap states. The latter are associated with spatial fluctuations of the gap in which quasiparticles can be trapped. Recombination…
Empirical evidence in heavy fermion, pnictide, and other systems suggests that unconventional superconductivity appears associated to some form of real-space electronic order. For the cuprates, despite several proposals, the emergence of…
It is known that itinerant metamagnetic transitions can be driven by features in the electronic density of states. We study the signatures of these transitions in the entropy and specific heat for a variety of different cases, identifying…
Novel bis(biphenyl)-capped polyynes have been synthesized to investigate the modulation of the electronic and optical properties of sp-hybridized carbon-atom wires (CAWs) capped with {\pi}-conjugated $sp^{2}$ endgroups. Raman and Surface…
Many properties of layered materials change as they are thinned from their bulk forms down to single layers, with examples including indirect-to-direct band gap transition in 2H semiconducting transition metal dichalcogenides as well as…
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
We have used angle resolved photoemission spectroscopy to investigate the band structure of ReS$_2$, a transition-metal dichalcogenide semiconductor with a distorted 1T crystal structure. We find a large number of narrow valence bands,…
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…
Bandgap engineering of low-dimensional materials forms a robust basis for advancements in optoelectronic technologies. Platinum diselenide (PtSe2) material exhibits a transition from semi-metal to semiconductor (SM-SC) when going from bulk…
Beyond the quasi-two-dimensional (2D) paradigm of cuprates, the role of the third dimension of the Ruddlesden-Popper bilayer nickelates is essential to decoding their superconducting mechanism. Here, using angle-resolved photoemission…
We report a first-principles Wannier function study of the electronic structure of PdTe. Its electronic structure is found to be a broad three-dimensional Fermi surface with highly reduced correlations effects. In addition, the higher…
The clathrate-like or caged compounds have attracted continuing interest due to their structural flexibility as well as fertile physical properties. Here we report a pressure-induced reemergence of superconductivity in BaIr2Ge7 and…
The electronic structure of the conjugated polymer, polyaniline, has been studied by resonant and nonresonant X-ray emission spectroscopy using synchrotron radiation for the excitation. The measurements were made on polyaniline and a few…
We suggest a theory of internal coherent tunneling in the pseudogap region where the applied voltage is below the free electron gap. We consider quasi 1D systems where the gap is originated by a lattice dimerization like in polyacethylene,…
The explanation of the anomalous behavior in $\kappa$-type (BEDT-TTF)$_2$X which was revealed by the nuclear magnetic resonance experiments is presented. We calculate the electronic properties by using the one-loop approximation for the…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…
Rapid design and development of the emergent ultra-wide bandgap semiconductors Ga$_2$O$_3$ and Al$_2$O$_3$ requires a compact model of their electronic structures, accurate over the broad energy range accessed in future high-field,…