The metal insulator transition in cluster dynamical mean field theory: intersite correlation, cluster size, interaction strength, and the location of the transition line

To gain insight into the physics of the metal insulator transition and the effectiveness of cluster dynamical mean field theory (DMFT) we have used one, two and four site dynamical mean field theory to solve a polaron model of electrons coupled to a classical phonon field. The cluster size dependence of the metal to polaronic insulator phase boundary is determined along with electron spectral functions and cluster correlation functions. Pronounced cluster size effects start to occur in the intermediate coupling region in which the cluster calculation leads to a gap and the single-site approximation does not. Differences (in particular a sharper band edge) persist in the strong coupling regime. A partial density of states is defined encoding a generalized nesting property of the band structure; variations in this density of states account for differences between the dynamical cluster approximation and the cellular-DMFT implementations of cluster DMFT, and for differences in behavior between the single band models appropriate for cuprates and the multiband models appropriate for manganites. A pole or strong resonance in the self energy is associated with insulating states; the momentum dependence of the pole is found to distinguish between Slater-like and Mott-like mechanisms for metal insulator transition. Implications for the theoretical treatment of doped manganites are discussed.Comment: 28 pages (single column, double space) 15 figure

Implications of the Low-Temperature Instability of Dynamical Mean Theory for Double Exchange Systems

The single-site dynamical mean field theory approximation to the double exchange model is found to exhibit a previously unnoticed instability, in which a well-defined ground state which is stable against small perturbations is found to be unstable to large-amplitude but purely local fluctuations. The instability is shown to arise either from phase separation or, in a narrow parameter regime, from the presence of a competing phase. The instability is therefore suggested as a computationally inexpensive means of locating regimes of parameter space in which phase separation occurs.Comment: 5 pages 5 figure

Two-particle response in Cluster Dynamical Mean-Field Theory: Formalism and application to the Raman Response of High-temperature Superconductors

A method is presented for the unbiased numerical computation of two-particle response functions of correlated electron materials via a solution of the dynamical mean-field equations in the presence of a perturbing field. The power of the method is demonstrated via a computation of the Raman $B_{1g}$ and $B_{2g}$ scattering intensities of the two dimensional Hubbard model, in parameter regimes believed to be relevant to high-temperature superconductivity. The theory reproduces the `two-magnon' peak characteristic of the Raman intensity of the insulating parent compounds of high-$T_c$ copper oxide superconductors and shows how it evolves to a quasiparticle response as carriers are added. The method can be applied in any situation where a solution of the equilibrium dynamical mean-field equations is feasible

Structural distortions and model Hamiltonian parameters: from LSDA to a tight-binding description of LaMnO_3

The physics of manganites is often described within an effective two-band tight-binding (TB) model for the Mn e_g electrons, which apart from the kinetic energy includes also a local "Hund's rule" coupling to the t_{2g} core spin and a local coupling to the Jahn-Teller (JT) distortion of the oxygen octahedra. We test the validity of this model by comparing the energy dispersion calculated for the TB model with the full Kohn-Sham band-structure calculated within the local spin-density approximation (LSDA) to density functional theory. We analyze the effect of magnetic order, JT distortions, and "GdFeO_3-type" tilt-rotations of the oxygen octahedra. We show that the hopping amplitudes are independent of magnetic order and JT distortions, and that both effects can be described with a consistent set of model parameters if hopping between both nearest and next-nearest neighbors is taken into account. We determine a full set of model parameters from the density functional theory calculations, and we show that both JT distortions and Hund's rule coupling are required to obtain an insulating ground state within LSDA. Furthermore, our calculations show that the "GdFeO_3-type" rotations of the oxygen octahedra lead to a substantial reduction of the hopping amplitudes but to no significant deviation from the simple TB model.Comment: replaced with final (published) version with improved presentatio

Theoretical Description of Pseudocubic Manganites

A comprehensive theoretical model for the bulk manganite system La$_{1-x}$(Ca,Sr)$_x$MnO$_3$ is presented. The model includes local and cooperative Jahn-Teller distortions and the on-site Coulomb and exchange interaction. The model is is solved in the single-site dynamical mean field approximation using a solver based on the semiclassical approximation. The model semi-quantitatively reproduces the observed phase diagram for the doping $0 \leq x<0.5$ and implies that the manganites are in the strong coupling region but close to Mott insulator/metal phase boundary. The results establish a formalism for use in a broader range of calculations, for example on heterostructures.Comment: 14 figures, 34 pages, using the bandwidth obtained from LDA with the observed structure, and resulting in a better fit to data

Theory of Manganite Superlattice

A theoretical model is proposed for the (0,0,1) superlattice manganite system (LaMnO$_3$)$_n$(SrMnO$_3$)$_m$. The model includes the electron-electron, electron-phonon, and cooperative Jahn-Teller interactions. It is solved using a version of single-site the dynamical mean field approximation generalized to incorporate the cooperative Jahn-Teller effect. The phase diagram and conductivities are calculated. The behavior of the superlattice is found to a good approximation to be an average over the density-dependent properties of individual layers, with the density of each layer fixed by electrostatics.Comment: 9 figures, 22 page