Related papers: Double Exchange model for nanoscopic clusters
We discuss how to apply many-body methods to correlated nanoscopic systems, and provide general criteria of validity for a treatment at the dynamical mean field theory (DMFT) approximation level, in which local correlations are taken into…
We study spatial correlation effects in multiorbital systems, especially in a paramagnetic metallic state subject to Hund's coupling. We apply a cluster extension of the dynamical mean-field theory (DMFT) to the three-orbital Hubbard model…
We implement a multi-orbital cluster dynamical mean-field theory (DMFT), by improving a sample-update algorithm in the continuous-time quantum Monte Carlo method based on the interaction expansion. The proposed sampling scheme for the…
We employ density-functional theory (DFT) in the generalized gradient approximation (GGA) and its extensions GGA+$U$ and GGA+Gutzwiller to calculate the magnetic exchange couplings between pairs of Mn ions substituting Cd in a CdTe crystal…
Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…
We study the competition between ferromagnetic double exchange (DE) and nearest-neighbour antiferromagnetic exchange in CMR materials. Towards this end, a single site mean field theory is proposed which emphasizes the hopping-mediated…
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…
We have calculated the chemical trend of magnetic exchange parameters ($J_{dd}$, $N \alpha$, and $N \beta$) of Zn-based II-VI semiconductors ZnA (A=O, S, Se, and Te) doped with Co or Mn. We show that a proper treatment of electron…
We investigate the violation of the first Hund's rule in 4$d$ and 5$d$ transition metal oxides that form solids of dimers. Bonding states within these dimers reduce the magnetization of such materials. We parametrize the dimer formation…
We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…
Magnetization dynamics in the system of magnetic nanoclusters with randomly distributed properties are studied by means of computer simulations. The main attention is paid to the possibility of coherent magnetization reversal from a…
This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a $f$-$d$-$p$ model with DFT Wannier functions to enable a direct quantum many-body solution…
We calculate the exchange coupling for a double dot system using a novel, numerically exact yet efficient technique, based on finite-element methods. Specifically, we evaluate the exchange coupling both for a quasi-one and a two-dimensional…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
The spin-1/2 alternating Heisenberg chain system Na$_3$Cu$_2$SbO$_6$ features two relevant exchange couplings: $J_{1a}$ within the structural Cu$_2$O$_6$ dimers and $J_{1b}$ between the dimers. Motivated by the controversially discussed…
The anisotropic two-orbital Hubbard model with different bandwidths and degrees of frustration in each orbital is investigated in the framework of both single-site dynamical mean-field theory (DMFT) as well as its cluster extension (DCA)…
In the CMR materials, ferromagnetic double exchange (DE) presumably coexists with a direct nearest-neighbour antiferromagnetic interaction. We construct a single-site mean field theory that explicitly takes into account the different nature…
We study the boundary between ferromagnetic and non-ferromagnetic ground state of a double-exchange system with quenched disorder for arbitrary relation between Hund exchange coupling and electron band width. The boundary is found both from…
We studied magnetic properties of the double exchange (DE) model with S=1/2 localized spins at T=0, using exact diagonalization in the framework of the dynamical mean field theory. Obtained phase diagram contains ferromagnetic,…
We study a two-orbital spin model to describe (pi,0) stripe antiferromagnetism in the iron pnictides. The "double-spin" model has an on-site Hunds's coupling and inter-site interactions extending to second neighbors (inter- and…