Related papers: Effective Hamiltonian for FeAs based superconducto…
Hubbard-like Hamiltonians are widely used to describe on-site Coulomb interactions in magnetic and strongly-correlated solids, but there is much confusion in the literature about the form these Hamiltonians should take for shells of p and d…
We derive the Hamiltonian for cold fermionic atoms in an optical lattice across a broad Feshbach resonance, taking into account of both multiband occupations and neighboring-site collisions. Under typical configurations, the resulting…
This paper presents a numerical implementation of a first-principles envelope-function theory derived recently by the author [B. A. Foreman, Phys. Rev. B 72, 165345 (2005)]. The examples studied deal with the valence subband structure of…
Using maximally localized Wannier functions obtained from DFT calculations, we derive an effective Hubbard Hamiltonian for a bilayer of Sr$_3$Cr$_2$O$_7$, the $n=2$ member of the Ruddlesden-Popper Sr$_{n+1}$Cr$_n$O$_{3n+1}$ system. The…
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…
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…
We present studies of an effective model which is a simple generalization of the standard model of a local pair superconductor with on-site pairing (i.e., the model of hard core bosons on a lattice) to the case of finite pair binding…
A review of the Contractor Renormalization (CORE) method, as a systematic derivation of the low energy effective hamiltonian, is given, with emphasis on its differences and advantages over traditional perturbative (weak/strong links) real…
We develop a \pi-electron effective field theory (\pi-EFT) wherein the two-body Hamiltonian for a \pi-electron system is expressed in terms of three effective parameters: the \pi-orbital quadrupole moment, the on-site repulsion, and a…
The $1D$ phase diagram of a model for correlated hopping of electrons in a lattice of Berry phase molecules is presented. Electrons hop in presence of an extra orbital degree of freedom at each site. This is mimicked as a spin-1 variable…
We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum, magnetism and electron-phonon coupling for the superconducting phase FeSe, as well as the related compounds FeS and FeTe. We find that…
Ultra-thin FeAs is of interest both as the active component in the newly identified pnictide superconductors, and in spintronic applications at the interface between ferromagnetic Fe and semiconducting GaAs. Here we use first-principles…
The orbital contribution to the magnetic properties of Fe in systems of decreasing dimensionality (bulk, surfaces, wire and free clusters) is investigated using a tight-binding hamiltonian in an $s, p,$ and $d$ atomic orbital basis set…
The electronic states of the Fe2As2 plane in iron-based superconductors are investigated on the basis of the two-dimensional 16-band d-p model which includes the Coulomb interaction on a Fe site: the intra- and inter-orbital direct terms U…
The Kohn-Luttinger envelope-function method is generalized to the case of heterostructures with atomically sharp heterojunctions based on lattice-matched layers of related semiconductors with zinc-blende symmetry. For electron states near…
We propose using ultracold fermionic atoms trapped in a periodically shaken optical lattice as a quantum simulator of the t-J Hamiltonian, which describes the dynamics in doped antiferromagnets and is thought to be relevant to the problem…
We consider a chain described by a next-nearest-neighbor hopping combined with a nearest-neighbor spin flip. In two dimensions this three-body term arises from a mapping of the three-band Hubbard model for CuO$_2$ planes to a generalized…
In this work, we try to shed some light to the nature of orbits in a three-dimensional potential of a perturbed harmonic oscillator with eight possible channels of escape, which was chosen as an interesting example of open three-dimensional…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
The low-energy effective Hamiltonian of the strong `spin'-orbit coupled one-dimensional hole gas in a cylindrical Ge nanowire in the presence of a strong magnetic field is studied both numerically and analytically. Basing on the…