Related papers: Tight-binding Hamiltonian for LaOFeAs
We describe a versatile mechanism that provides tight-binding models with an enriched, topologically nontrivial bandstructure. The mechanism is algebraic in nature, and leads to tight-binding models that can be interpreted as a non-trivial…
Topological Insulator (TI) has recently emerged as an attractive candidate for possible application to spintronic circuits because of its strong spin orbit coupling. TIs are unique materials that have an insulating bulk but conducting…
Effective-one-body (EOB) models are based on analytical building blocks that, mathematically, are truncated Taylor series with logarithms. These functions are usually resummed using Pad\'e approximants obtained first assuming that the…
We employed first-principles density-functional theory (DFT) calculations to characterize Dirac electrons in quasi-two-dimensional molecular conductor $\alpha$-(BETS)$_2$I$_3$ [= $\alpha$-(BEDT-TSeF)$_2$I$_3$] at a low temperature of 30K.…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
Heterostructures made of transition metal oxides are new tailor-made materials which are attracting much attention. We have constructed a 6-band k.p Hamiltonian and used it within the envelope function method to calculate the subband…
The recent observation of magnetization plateaus in rare-earth metallic tetraborides has drawn a lot of attention to this class of materials. In this work, we investigate the electronic structure of one such canonical system…
Realistic thermoelectric modeling and simulation tools are needed to explain the experiments and for device design. In this paper, we present a simple computational technique to make use of rigorous band structure calculations in…
Topological flat bands (TFBs) provide a promising platform to investigate intriguing fractionalization phenomena, such as the fractional Chern insulators (FCIs). Most of TFB models are established in two-dimensional Euclidean lattices with…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
Recently, the films of the Ruddlesden-Popper (RP) nickelate superconductors, in which the (La,Pr)$_3$Ni$_2$O$_7$ system exhibits a remarkable transition temperature $T_c$ exceeding 40 K, were synthesized at ambient pressure. We…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
The minimal ingredients to explain the essential physics of layered copper-oxide (cuprates= materials remains heavily debated. Effective low energy single-band models of the copper-oxygen orbitals are widely used because there exists no…
Incorporation of bismuth (Bi) in dilute quantities in (In)GaAs has been shown to lead to unique electronic properties that can in principle be exploited for the design of high efficiency telecomm lasers. This motivates the development of…
Li2Pd3B is known to be superconducting, while the isotypical Li2Pt3B compound is not. Electronic structures of Li2Pd3B and Li2Pt3B have been calculated in order to obtain an insight into this surprising difference, through an analysis of…
Development of next-generation electronic devices for applications call for the discovery of quantum materials hosting novel electronic, magnetic, and topological properties. Traditional electronic structure methods require expensive…
Ab initio low-energy effective Hamiltonians of two typical high-temperature copper-oxide superconductors, whose mother compounds are La$_2$CuO$_4$ and HgBa$_2$CuO$_4$, are derived by utilizing the multi-scale ab initio scheme for correlated…
We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…
In this article, the superconducting and normal state properties of TlBi$_2$ with the AlB$_2$-type structure were studied by the resistivity, magnetization and specific heat measurements. It was found that bulk superconductivity with…
Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW$\pi$ we introduce a framework for high-throughput first principles calculations…