Related papers: Tight Binding Parametrization of Few-layer Black P…
The development of sensible microscopic models is essential to elucidate the normal-state and superconducting properties of the iron-based superconductors. Because these materials are mostly metallic, a good starting point is an effective…
Over the next decade, improvements in cosmological parameter constraints will be driven by surveys of large-scale structure. Its inherent non-linearity suggests that significant information will be embedded in higher correlations beyond the…
We theoretically study emergent edge/corner localized states in monolayer black phosphorene. Using the tight-binding model based on the density functional theory, we find that the multi-orbital band structure due to the non-planar puckered…
The expressions for the superfluid density have been discussed in both weak and strong coupling approaches. The numerical calculations of temperature and isotope composition dependencies have been performed for a number of High-Tc…
We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…
Spin-filtered time-of-flight photoelectron momentum microscopy reveals a systematic variation of the band structure within a series of highly spin-polarized ferromagnetic Heusler compounds with increasing number of valence electrons…
Metal phosphosulfides have emerged as unique multifunctional materials, but they present unique synthesis challenges compared to more established material classes such as oxides and nitrides. As a consequence, experimental development and…
The single-polaron band structure of the Holstein model in one and two dimensions is studied using a new form of resummed strong-coupling perturbation theory. Well converged results are obtained for phonon frequencies of the order of the…
The generic band structure of high-T$_C$ copper oxides is simulated by the nearly free-electron model (NFE) in two dimensions (2-D) with parameters from band calculations. Interaction between phonons and spin waves will cause potential…
The bilayer Hubbard model with an intra-layer hopping $t$ and an inter-layer hopping $t_\perp$ provides an interesting testing ground for several aspects of what has been called unconventional superconductivity. One can study the type of…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We develop a quantum mechanical theory to describe the optical response of semiconductor nanostructures with a particular emphasis on higher-order harmonic Generation. Based on a tight-binding approach we take all two-particle correlations…
We zoom in on the internal structure of the low-frequency quasi-periodic oscillation (LF QPO) often observed in black hole binary systems to investigate the physical nature of the lack of coherence in this feature. We show the limitations…
First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…
We study the electronic and optical properties of single- and bilayer black phosphorus with shortand long-range defects by using the tight-binding propagation method. Both types of defect states are localized and induce a strong scattering…
In a class of carbon-based materials called polymerized triptycene, which consist of triptycene molecules and phenyls, exotic electronic structures such as Dirac cones and flat bands arise from the kagome-type network. In this paper, we…
The title compound is investigated by specific heat measurements in the normal and superconducting state supplemented by upper critical field transport, susceptibility and magnetization measurements. From a detailed analysis including also…
Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems…
Two-dimensional layered semiconductor black phosphorus (BP), a promising pressure induced Dirac system as predicted by band structure calculations, has been studied by $^{31}$P-nuclear magnetic resonance. Band calculations have been also…
The Hilbert space for three fermions in six orbitals, lately dubbed the "Borland-Dennis setting," is a proving ground for insights into electronic structure. Borland and Dennis discovered that, when referred to coordinate systems defined in…