Related papers: A magnetic tight-binding model: correlations in fe…
The magnetic and surface properties of some transition metals have been investigated within the tight-binding approximation, including Coulomb correlations. These surface properties are calculated after applying a charge neutrality rule…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
We reanalyze the condition for metallic ferromagnetism in the framework of the tight-binding approximation and investigate the consequences of the inter-site Coulomb interactions using the Hartree-Fock approximation. We first consider a…
The magnetic properties of transition-like metals are discussed within the single site approximation, which is a picture to take into account electron correlations. The metal is described by two hybridized bands one of which includes…
The magnetic properties of pure transition-like metals are discussed within the single site approximation, to take into account the electron correlation. The metal is described by two hybridized bands one of which includes the Coulomb…
In this work we discuss the occurrence of ferromagnetism in transition-like metals. The metal is represented by two hybridized($V$) and shifted $(\epsilon_s$) bands one of which includes Hubbard correlation whereas the other is…
We study the possibility of ferromagnetism in metals. The metal is described by two hybridized bands one of which includes Hubbard correlation whereas the other is uncorrelated. We parametrize the ratio of the band widths and their centers…
We apply local orbital basis density functional theory (using SIESTA) coupled with a mapping to the Anderson impurity model to estimate the Coulomb assisted or correlated hybridization between transition metal d-orbitals and ligand…
We investigate the influence of s-d or p-d hybridization to d-band ferromagnetism to estimate the importance of hybridization for the magnetic properties of transition metals. To focus our attention to the interplay between hybridization…
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…
One of the main characteristics of the new family of two-dimensional crystals of semiconducting transition metal dichalcogenides (TMD) is the strong spin-orbit interaction, which makes them very promising for future applications in…
We analyze the influence of different on-site and inter-site interactions on the Curie temperature of transition metal magnetic elements. The numerical calculations show the well known result that the on-site Coulomb repulsion helps…
Superconductivity in strongly correlated systems is a remarkable phenomenon that attracts a huge interest. The study of this problem is relevant for materials as the high Tc oxides, pnictides and heavy fermions. In this work we study a…
Magnetism in transition metal compounds is usually considered starting from a description of isolated ions, as exact as possible, and treating their (exchange) interaction at a later stage. We show that this standard approach may break down…
A semi-empirical formalism based on the second moment tight binding approach, considering two bands is presented for deriving interatomic potentials for magnetic d-band materials and transition metal alloys. It incorporates an empirical…
In this work we study a two-band model of a superconductor in a square lattice. One band is narrow in energy and includes local Coulomb correlations between its quasi-particles. Pairing occurs in this band due to nearest neighbor attractive…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
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…
The stability of ferromagnetism at the surface at finite temperatures is investigated within the strongly correlated Hubbard model on a semi-infinite lattice. Due to the reduced surface coordination number the effective Coulomb correlation…
We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…