Related papers: Electronic Hamiltonian for Transition Metal Oxide …
The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these…
We propose a scenario for the two phase transitions in $A$V$_2$O$_4$ ($A$=Zn, Mg, Cd), based on an effective spin-orbital model on the pyrochlore lattice. At high temperatures, spin correlations are strongly frustrated due to the lattice…
Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the $t_{2g}$ manifold of bands in V2O3 in the paramagnetic phase. The real space…
We consider simulating quantum systems on digital quantum computers. We show that the performance of quantum simulation can be improved by simultaneously exploiting commutativity of the target Hamiltonian, sparsity of interactions, and…
We investigate an experimental toy-model system of a pseudospin-half square-lattice Hubbard Hamiltonian in [(SrIrO3)1/(CaTiO3)1] to include both nontrivial complex hopping and moderate electronic correlation. While the former induces…
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…
Double perovskites like Sr$_2$FeMoO$_6$ are materials with half-metallic ground states and ferrimagnetic T$_{\rm{c}}$'s well above room temperature. This paper is the second of our comprehensive theory for half metallic double perovskites.…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…
Transition metal oxides are a rich group of materials with very interesting physical properties that arise from the interplay of the charge, spin, orbital, and lattice degrees of freedom. One interesting consequence of this, encountered in…
We present general guidelines for finding solid-state systems that could serve as coherent electron spin-photon interfaces even at relatively high temperatures, where phonons are abundant but cooling is easier, and show that transition…
Complex oxides with $4d$ and $5d$ transition-metal ions recently emerged as a new paradigm in correlated electron physics, due to the interplay between spin-orbit coupling and electron interactions. For $4d$ and $5d$ ions, the spin-orbit…
Using Path Integral Monte Carlo we have calculated exchange frequencies as electrons undergo ring exchanges in a ``clean'' 2d Wigner crystal as a function of density. The results show agreement with WKB calculations at very low density, but…
The double-exchange model for the Mn oxides with orbital degeneracy is studied with including on-site Coulomb repulsion, Jahn-Teller (J-T) coupling and doping-induced disorder. In the strong interaction limit, it is mapped onto a…
An effective Hamiltonian for the localized spins in the one-dimensional Kondo lattice model is derived via a unitary transformation involving a bosonization of delocalized conduction electrons. The effective Hamiltonian is shown to…
The many-body ground state of a very general class of electron-phonon Hamiltonians is proven to contain a spin singlet (for an even number of electrons on a finite lattice). The phonons interact with the electronic system in two different…
A single-site dynamical mean field study of a three band model with the rotationally invariant interactions appropriate to the t_2g levels of a transition metal oxide reveals a quantum phase transition between a paramagnetic metallic phase…
Taking the site-diagonal terms of the one-dimensional ionic Hubbard model (IHM) as $H_0$, we employ Continuous Unitary Transformations (CUT) to obtain a "classical" effective Hamiltonian in which hopping term has been integrated out. For…
Using density functional theory calculations including an on-site Coulomb term, we explore electronic and possibly topologically nontrivial phases in $3d$ transition metal oxide honeycomb layers confined in the corundum structure…
We study the nature of spin excitations of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co and Ni) deposited on a Cu$_2$N/Cu(100) surface using both spin-polarized density functional theory (DFT) and exact diagonalization of an…
Aiming to settle the controversial observations for halogen-bridged binuclear transition-metal (MMX) complexes, finite-temperature Hartree-Fock calculations are performed for a relevant two-band Peierls-Hubbard model. Thermal, as well as…