We study a magnetic impurity embedded in a correlated electron system using the density-matrix renormalization group method. The correlated electron system is described by the one-dimensional Hubbard model. At half filling, we confirm that the binding energy of the singlet bound state increases exponentially in the weak-coupling regime and decreases inversely proportional to the correlation in the strong-coupling regime. The spin-spin correlation shows an exponential decay with distance from the impurity site. The correlation length becomes smaller with increasing the correlation strength. We find discontinuous reduction of the binding energy and of spin-spin correlations with hole doping. The binding energy is reduced by hole doping; however, it remains of the same order of magnitude as for the half-filled case.We study a magnetic impurity embedded in a correlated electron system using the density-matrix renormalization group method. The correlated electron system is described by the one-dimensional Hubbard model. At half filling, we confirm that the binding energy of the singlet bound state increases exponentially in the weak-coupling regime and decreases inversely proportional to the correlation in the strong-coupling regime. The spin-spin correlation shows an exponential decay with distance from the impurity site. The correlation length becomes smaller with increasing the correlation strength. We find discontinuous reduction of the binding energy and of spin-spin correlations with hole doping. The binding energy is reduced by hole doping; however, it remains of the same order of magnitude as for the half-filled case.

arXiv:cond-mat/0703074Mar 2, 20070 citations

Anderson impurity in the one-dimensional Hubbard model for finite-size systems

S. Costamagna, C. J. Gazza, M. E. Torio +1 more

An Anderson impurity in a Hubbard model on chains with finite length is studied using the density-matrix renormalization-group (DMRG) technique. In the first place, we analyzed how the reduction of electron density from half filling to quarter filling affects the Kondo resonance in the limit of Hubbard repulsion $U=0$ . In general, a weak dependence with the electron density was found for the local density of states (LDOS), at the impurity except when the impurity, at half filling, is close to a mixed-valence regime. Next, in the central part of this paper, we studied the effects of finite Hubbard interaction on the chain at quarter filling. Our main result is that this interaction drives the impurity into a more defined Kondo regime although accompanied in most cases by a reduction of the spectral weight of the impurity LDOS. Again, for the impurity in the mixed-valence regime, we observed an interesting nonmonotonic behavior. We also concluded that the conductance, computed for a small finite bias applied to the leads, follows the behavior of the impurity LDOS, as in the case of noninteracting chains. Finally, we analyzed how the Hubbard interaction and the finite chain length affect the spin compensation cloud both at zero and at finite temperature, in this case using quantum Monte Carlo techniques.An Anderson impurity in a Hubbard model on chains with finite length is studied using the density-matrix renormalization-group (DMRG) technique. In the first place, we analyzed how the reduction of electron density from half filling to quarter filling affects the Kondo resonance in the limit of Hubbard repulsion $U=0$. In general, a weak dependence with the electron density was found for the local density of states (LDOS), at the impurity except when the impurity, at half filling, is close to a mixed-valence regime. Next, in the central part of this paper, we studied the effects of finite Hubbard interaction on the chain at quarter filling. Our main result is that this interaction drives the impurity into a more defined Kondo regime although accompanied in most cases by a reduction of the spectral weight of the impurity LDOS. Again, for the impurity in the mixed-valence regime, we observed an interesting nonmonotonic behavior. We also concluded that the conductance, computed for a small finite bias applied to the leads, follows the behavior of the impurity LDOS, as in the case of noninteracting chains. Finally, we analyzed how the Hubbard interaction and the finite chain length affect the spin compensation cloud both at zero and at finite temperature, in this case using quantum Monte Carlo techniques.

arXiv:cond-mat/0608725Physical Review BNov 6, 200625 citations

Application of density matrix renormalization group to one-dimensional Hubbard model to study strongly correlated electrons system

Olusanmi Ebenezer Odeyemi, Akinola Samson Olayinka, Arthur Imooah Ejere +3 more

In this work, we applied density matrix renormalization group to one-dimensional Hubbard model at five numbers of sweep to solve strongly correlated interacting electrons system, starting from two electrons on two sites up to ten electrons on ten sites at half filling. The results that emerged from the present study is in agreement with that of exact diagonalization, variational and Lanczos solution at the varying values of the Coulomb interaction strength (U/t) at t=1. The total energy, Eg/t, of the ground state increases with the increase in interaction strength for all the numbers of site, N. The spectra intensity increases with increase in the interaction strength but decreases to zero when the interaction strength is made negatively large. This study is extended to more than two electrons on two sites. We equally show effect of interaction strength, U/t, at t = 1 on the energy-dependent entropy, S. Key words: Density matrix renormalization group, Hubbard model, sweep, exact diagonalization, variational, Lanczos, entropy.In this work, we applied density matrix renormalization group to one-dimensional Hubbard model at five numbers of sweep to solve strongly correlated interacting electrons system, starting from two electrons on two sites up to ten electrons on ten sites at half filling. The results that emerged from the present study is in agreement with that of exact diagonalization, variational and Lanczos solution at the varying values of the Coulomb interaction strength (U/t) at t=1. The total energy, Eg/t, of the ground state increases with the increase in interaction strength for all the numbers of site, N. The spectra intensity increases with increase in the interaction strength but decreases to zero when the interaction strength is made negatively large. This study is extended to more than two electrons on two sites. We equally show effect of interaction strength, U/t, at t = 1 on the energy-dependent entropy, S. Key words: Density matrix renormalization group, Hubbard model, sweep, exact diagonalization, variational, Lanczos, entropy.

International Journal of the Physical SciencesJun 12, 20190 citations

Spin gaps in two models of strongly correlated electron systems

Arnold E. Sikkema

Two aspects of strongly correlated electron systems are studied in this thesis. Hubbard-type models are thought to be at the basis of high-critical-temperature superconductivity. One interaction which has not had much study is the nearest-neighbour hopping of on-site singlet pairs. We refine earlier renormalization group arguments and, using the density-matrix renormalization group method, numerically confirm their prediction that a spin gap opens at infinitesimal pair-hopping amplitude V > 0 in the one-dimensional tight-binding model. We also find a phase separation transition at a finite V > 0 as well as a spin-gap transition at a finite V < 0. The exotic magnetic behaviour of heavy-fermion materials involves an interplay between the screening of local moments from each other and the formation of a magnetic state of long range order. While the single-impurity Kondo Hamiltonian is thought to model some aspects of this behaviour, the properties of the Kondo lattice model away from half-filling are largely unknown. We determine the presence of a spin-gap region in the phase diagram of the one-dimensional Heisenberg-Kondo lattice model and make predictions about certain concealed dimerization order parameters.Two aspects of strongly correlated electron systems are studied in this thesis. Hubbard-type models are thought to be at the basis of high-critical-temperature superconductivity. One interaction which has not had much study is the nearest-neighbour hopping of on-site singlet pairs. We refine earlier renormalization group arguments and, using the density-matrix renormalization group method, numerically confirm their prediction that a spin gap opens at infinitesimal pair-hopping amplitude V > 0 in the one-dimensional tight-binding model. We also find a phase separation transition at a finite V > 0 as well as a spin-gap transition at a finite V < 0. The exotic magnetic behaviour of heavy-fermion materials involves an interplay between the screening of local moments from each other and the formation of a magnetic state of long range order. While the single-impurity Kondo Hamiltonian is thought to model some aspects of this behaviour, the properties of the Kondo lattice model away from half-filling are largely unknown. We determine the presence of a spin-gap region in the phase diagram of the one-dimensional Heisenberg-Kondo lattice model and make predictions about certain concealed dimerization order parameters.

Jan 1, 20090 citations

A DMRG study of the half-filled Hubbard model on a Bethe lattice: a signature of the Mott-Hubbard transition

Marie-Bernadette Lepetit, Maixent Cousy

The half-filled Hubbard model on the Bethe lattice with coordination number $z=3$ is studied using the density-matrix renormalization group (DMRG) method. Ground-state properties such as the energy $E$ , average local magnetization $ $, its fluctuations $ - ^2$ and various spin correlation functions $ - $ are determined as a function of the Coulomb interaction strength $U/t$ . The calculated local magnetic moments $ $ increase monotonically with increasing Coulomb repulsion $U/t$ forming an antiferromagnetic spin-density-wave state which matches the two sublattices of the bipartite Bethe lattice. At large $U/t$ , $ $ is strongly reduced with respect to the saturation value 1/2 due to exchange fluctuations between nearest neighbors (NN) spins ( $| |\simeq 0.35$ for $U/t\to +\infty$ ). $ - ^2$ shows a maximum for $U/t=2.4$ --2.9 which results from the interplay between the usual increase of $ $ with increasing $U/t$ and the formation of important permanent moments $ $ at large $U/t$ . NN sites show antiferromagnetic spin correlations which increase with increasing Coulomb repulsion. In contrast next NN sites are very weakly correlated over the whole range of $U/t$ . The accuracy of the DMRG results is discussed by comparison with tight-binding exact results, independent DMRG calculations for the Heisenberg model and simple first-order perturbation estimates.The half-filled Hubbard model on the Bethe lattice with coordination number $z=3$ is studied using the density-matrix renormalization group (DMRG) method. Ground-state properties such as the energy $E$, average local magnetization $ $, its fluctuations $ - ^2$ and various spin correlation functions $ - $ are determined as a function of the Coulomb interaction strength $U/t$. The calculated local magnetic moments $ $ increase monotonically with increasing Coulomb repulsion $U/t$ forming an antiferromagnetic spin-density-wave state which matches the two sublattices of the bipartite Bethe lattice. At large $U/t$, $ $ is strongly reduced with respect to the saturation value 1/2 due to exchange fluctuations between nearest neighbors (NN) spins ($| |\simeq 0.35$ for $U/t\to +\infty$). $ - ^2$ shows a maximum for $U/t=2.4$--2.9 which results from the interplay between the usual increase of $ $ with increasing $U/t$ and the formation of important permanent moments $ $ at large $U/t$. NN sites show antiferromagnetic spin correlations which increase with increasing Coulomb repulsion. In contrast next NN sites are very weakly correlated over the whole range of $U/t$. The accuracy of the DMRG results is discussed by comparison with tight-binding exact results, independent DMRG calculations for the Heisenberg model and simple first-order perturbation estimates.

Jan 22, 19980 citations

Block Lanczos density-matrix renormalization group method for general Anderson impurity models: Application to magnetic impurity problems in graphene

Tomonori Shirakawa, Seiji Yunoki

We introduce a block Lanczos (BL) recursive technique to construct quasi-one-dimensional models, suitable for density-matrix renormalization group (DMRG) calculations, from single- as well as multiple-impurity Anderson models in any spatial dimensions. This new scheme, named BL-DMRG method, allows us to calculate not only local but also spatially dependent static and dynamical quantities of the ground state for general Anderson impurity models without losing elaborate geometrical information of the lattice. We show that the BL-DMRG method can be easily extended to treat a multiorbital Anderson impurity model where not only inter- and intraorbital Coulomb interactions but also Hund's coupling and pair hopping interactions are included. We also show that the symmetry adapted BL bases can be utilized, when it is appropriate, to reduce the computational cost. As a demonstration, we apply the BL-DMRG method to three different models for graphene with a structural defect and with a single hydrogen or fluorine absorbed, where a single Anderson impurity is coupled to conduction electrons in the honeycomb lattice. These models include (i) a single adatom on the honeycomb lattice, (ii) a substitutional impurity in the honeycomb lattice, and (iii) an effective model for a single carbon vacancy in graphene. Our analysis of the local dynamical magnetic susceptibility and the local density of states at the impurity site reveals that, for the particle-hole symmetric case at half-filling of electron density, the ground state of model (i) behaves as an isolated magnetic impurity with no Kondo screening, while the ground state of the other two models forms a spin-singlet state where the impurity moment is screened by the conduction electrons. We also calculate the real-space dependence of the spin-spin correlation functions between the impurity site and the conduction sites for these three models. Our results clearly show that, reflecting the presence or absence of unscreened magnetic moment at the impurity site, the spin-spin correlation functions decay as $\ensuremath{\propto}$ ${r}^{\ensuremath{-}3}$, differently from the noninteracting limit ($\ensuremath{\propto}$ ${r}^{\ensuremath{-}2}$), for model (i) and as $\ensuremath{\propto}$ ${r}^{\ensuremath{-}4}$, exactly the same as the noninteracting limit, for models (ii) and (iii) in the asymptotic $r$ , where $r$ is the distance between the impurity site and the conduction site. Finally, based on our results, we shed light on recent experiments on graphene where the formation of local magnetic moments as well as the Kondo-like behavior have been observed.We introduce a block Lanczos (BL) recursive technique to construct quasi-one-dimensional models, suitable for density-matrix renormalization group (DMRG) calculations, from single- as well as multiple-impurity Anderson models in any spatial dimensions. This new scheme, named BL-DMRG method, allows us to calculate not only local but also spatially dependent static and dynamical quantities of the ground state for general Anderson impurity models without losing elaborate geometrical information of the lattice. We show that the BL-DMRG method can be easily extended to treat a multiorbital Anderson impurity model where not only inter- and intraorbital Coulomb interactions but also Hund's coupling and pair hopping interactions are included. We also show that the symmetry adapted BL bases can be utilized, when it is appropriate, to reduce the computational cost. As a demonstration, we apply the BL-DMRG method to three different models for graphene with a structural defect and with a single hydrogen or fluorine absorbed, where a single Anderson impurity is coupled to conduction electrons in the honeycomb lattice. These models include (i) a single adatom on the honeycomb lattice, (ii) a substitutional impurity in the honeycomb lattice, and (iii) an effective model for a single carbon vacancy in graphene. Our analysis of the local dynamical magnetic susceptibility and the local density of states at the impurity site reveals that, for the particle-hole symmetric case at half-filling of electron density, the ground state of model (i) behaves as an isolated magnetic impurity with no Kondo screening, while the ground state of the other two models forms a spin-singlet state where the impurity moment is screened by the conduction electrons. We also calculate the real-space dependence of the spin-spin correlation functions between the impurity site and the conduction sites for these three models. Our results clearly show that, reflecting the presence or absence of unscreened magnetic moment at the impurity site, the spin-spin correlation functions decay as $\ensuremath{\propto}$ ${r}^{\ensuremath{-}3}$, differently from the noninteracting limit ($\ensuremath{\propto}$ ${r}^{\ensuremath{-}2}$), for model (i) and as $\ensuremath{\propto}$ ${r}^{\ensuremath{-}4}$, exactly the same as the noninteracting limit, for models (ii) and (iii) in the asymptotic $r$, where $r$ is the distance between the impurity site and the conduction site. Finally, based on our results, we shed light on recent experiments on graphene where the formation of local magnetic moments as well as the Kondo-like behavior have been observed.

arXiv:1409.7995Physical Review BNov 5, 201433 citations

U=0

. In general, a weak dependence with the electron density was found for the local density of states (LDOS), at the impurity except when the impurity, at half filling, is close to a mixed-valence regime. Next, in the central part of this paper, we studied the effects of finite Hubbard interaction on the chain at quarter filling. Our main result is that this interaction drives the impurity into a more defined Kondo regime although accompanied in most cases by a reduction of the spectral weight of the impurity LDOS. Again, for the impurity in the mixed-valence regime, we observed an interesting nonmonotonic behavior. We also concluded that the conductance, computed for a small finite bias applied to the leads, follows the behavior of the impurity LDOS, as in the case of noninteracting chains. Finally, we analyzed how the Hubbard interaction and the finite chain length affect the spin compensation cloud both at zero and at finite temperature, in this case using quantum Monte Carlo techniques.

The half-filled Hubbard model on the Bethe lattice with coordination number

z=3

is studied using the density-matrix renormalization group (DMRG) method. Ground-state properties such as the energy

E

, average local magnetization $ $, its fluctuations $ - ^2$ and various spin correlation functions $ - $ are determined as a function of the Coulomb interaction strength

U/t

. The calculated local magnetic moments $ $ increase monotonically with increasing Coulomb repulsion

U/t

forming an antiferromagnetic spin-density-wave state which matches the two sublattices of the bipartite Bethe lattice. At large

U/t

, $ $ is strongly reduced with respect to the saturation value 1/2 due to exchange fluctuations between nearest neighbors (NN) spins (

| |\simeq 0.35

for

U/t\to +\infty

). $ - ^2$ shows a maximum for

U/t=2.4

--2.9 which results from the interplay between the usual increase of $ $ with increasing

U/t

and the formation of important permanent moments $ $ at large

U/t

. NN sites show antiferromagnetic spin correlations which increase with increasing Coulomb repulsion. In contrast next NN sites are very weakly correlated over the whole range of

U/t

. The accuracy of the DMRG results is discussed by comparison with tight-binding exact results, independent DMRG calculations for the Heisenberg model and simple first-order perturbation estimates.

r

, where

r

is the distance between the impurity site and the conduction site. Finally, based on our results, we shed light on recent experiments on graphene where the formation of local magnetic moments as well as the Kondo-like behavior have been observed.