Related papers: Tight-Binding Parametrization of First-Principles …
We study the tight-binding dispersion of the recently discovered superconductor K2Cr3As3, obtained from Wannier projection of Density Functional Theory (DFT) results. In order to establish quantitatively the actual degree of quasi-one…
Motivated by the recent experimental determination of the three-dimensional Fermi surface of overdoped La-based cuprate superconductors [Horio et al., Phys. Rev. Lett. 2018, 121, 077004], we revisit the tight-binding parameterization of…
Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…
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…
We study the importance of interband effects on the orbital susceptibility of three bands $\alpha$-${\cal T}_3$ tight-binding models. The particularity of these models is that the coupling between the three energy bands (which is encoded in…
It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
We investigate a tight-binding electronic chain featuring diagonal and off-diagonal disorder, these being modelled through the long-range-correlated fractional Brownian motion. Particularly, by employing exact diagonalization methods, we…
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 three-band model with the O-O direct hopping near to unit filling is considered. We present the general procedure of reduction of this model to the low-energy limit. At unit filling the three-band model in the charge-transfer limit is…
We study spectral and transport properties of one-dimensional tight-binding $\mathcal{PT}$-symmetric chains with alternating couplings. Based on the transfer matrix method, we have analytically developed the expressions for the transmission…
We have analyzed the ab-initio local density approximation band structure calculations for the family of perovskite oxides, La$M$O$_3$ with $M$=Ti-Ni within a parametrized nearest neighbor tight-binding model and extracted various…
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…
For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…
Optical excitation at terahertz frequencies has emerged as an effective means to manipulate complex solids dynamically. In the molecular solid K3C60, coherent excitation of intramolecular vibrations was shown to transform the high…
The low-temperature structure of A1C60 (A=K, Rb) is an ordered array of polymerized C60 chains, with magnetic properties that suggest a non-metallic ground state. We study the paramagnetic state of this phase using first-principles…
The low-temperature structure of A1C60 (A=K, Rb) is an ordered array of polymerized C60 chains, with magnetic properties that suggest a non-metallic ground state. We study the paramagnetic state of this phase using first-principles…
We employ an eigen polarization model including the description of direction dependent excitonic effects for rendering critical point structures within the dielectric function tensor of monoclinic \beta-Ga2O3 yielding a comprehensive…
We examine the localization properties of the three-dimensional (3D) Anderson Hamiltonian with off-diagonal disorder using the transfer-matrix method (TMM) and finite-size scaling (FSS). The nearest-neighbor hopping elements are chosen…
This paper summarizes the results of a comprehensive analysis of the thermodynamic and transport data for the superconducting phases of UPt_3. Calculations of the transverse sound attenuation as a function of temperature, frequency,…