Related papers: Tight Binding Parametrization of Few-layer Black P…
The present paper covers the problem of parameters determination for High-$T_c$ superconductive copper oxides. Different approaches, {\it ab initio} LDA and LDA+U calculations and Generalized Tight-Binding (GTB) method for strongly…
The claims that a copper-substituted lead apatite, denoted as CuPb$_9$(PO$_4$)$_6$OH$_2$, could be a room-temperature superconductor have led to an intense research activity. While other research groups did not confirm these claims, and the…
We present self-energy corrected tight-binging(TB) parameters in the basis of the directed hybridised atomic orbitals constructed from first principles, for nano-diamonds as well as bulk diamond and zinc blende structures made of elements…
For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…
We report on the theoretical electronic spectra of twisted phosphorene bilayers exhibiting moir\'e patterns, as computed by means of a continuous approximation to the moir\'e superlattice Hamiltonian. Our model is constructed by…
The band structure of single-layer black phosphorus and the effect of strain are predicted using density functional theory and tight-binding models. Having determined the localized orbital composition of the individual bands from…
We refit the NRL tight binding parameterization for Aluminium by Mehl \emph{et al} [Phys. Rev. B, 61, 4894 (2000)], to a database generated via full potential Linearized Augmented Plane Wave (LAPW) Density Functional Theory (DFT)…
For a wide class of noninteracting tight-binding models in one dimension we present an analytical solution for all scattering and edge states on a half-infinite system. Without assuming any symmetry constraints we consider models with…
Correlated insulators and superconductivity have been observed in "magic-angle" twisted bilayer graphene, when the nearly flat bands close to neutrality are partially filled. While a momentum-space continuum model accurately describes these…
A computationally efficient workflow for obtaining the low-energy symmetric tight-binding Hamiltonians for twisted multilayer systems is presented in this work. We apply this scheme to twisted bilayer graphene at the first magic angle. As…
As a new two-dimensional layered material, black phosphorus (BP) is a promising material for nanoelectronics and nano-optoelectronics. We use Raman spectroscopy and first-principles theory to report our findings related to low-frequency…
We discuss the effects of interlayer hopping and the resulting $k_z$-dispersion in the cuprates within the framework of the one-band tight binding (TB) model Hamiltonian. Specific forms of the dispersion relations in terms of the in-plane…
Atomically thin black phosphorus (BP) is a promising two-dimensional material for fabricating electronic and optoelectronic nano-devices with high mobility and tunable bandgap structures. However, the charge-carrier mobility in few-layer…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
Recently rediscovered black phosphorus is a layered semiconductor with promising electronic and photonic properties. Dynamic control of its bandgap can enable novel device applications and allow for the exploration of new physical…
The CoRoT and Kepler missions provided a wealth of high-quality data for solar-like oscillations. To make the best of such data for seismic inferences, we need theoretical models with precise near-surface structure, which has significant…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…
The superfluid stiffness fundamentally constrains the transition temperature of superconductors, especially in the strongly coupled regime. However, accurately determining this inherently quantum many-body property in microscopic models…