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S. A. Jafari

Publications and source records attributed to S. A. Jafari.

At least 73 records · Page 4Linked to original sources
arXiv2011

Plaquette valence-bond ordering in J_1-J_2 Heisenberg antiferromagnet on the honeycomb lattice

We study S=1/2 Heisenberg model on the honeycomb lattice with first and second neighbor antiferromagnetic exchange (J_{1}-J_{2} model), employing exact diagonalization in both S_z=0 basis and nearest neighbor singlet valence bond (NNVB) basis. We find that for 0.2<J_2/J_1<0.3, NNVB basis gives a proper description of the ground state in comparison with the exact results. By analyzing the dimer-dimer as well as plaquette-plaquette correlations and also defining appropriate structure factors, we investigate possible symmetry breaking states as the candidate for the ground state in the frustrated region. We provide body of evidences in favor of plaquette valence bond ordering for 0.2<J_2/J_1<0.3. By further increasing the ratio J_2/J_1, this state undergoes a transition to the staggered dimerized state.

cond-mat.str-el↗
arXiv2010

Excitation Spectrum of One-dimensional Extended Ionic Hubbard Model

We use Perturbative Continuous Unitary Transformations (PCUT) to study the one dimensional Extended Ionic Hubbard Model (EIHM) at half-filling in the band insulator region. The extended ionic Hubbard model, in addition to the usual ionic Hubbard model, includes an inter-site nearest-neighbor (n.n.) repulsion, $V$. We consider the ionic potential as unperturbed part of the Hamiltonian, while the hopping and interaction (quartic) terms are treated as perturbation. We calculate total energy and ionicity in the ground state. Above the ground state, (i) we calculate the single particle excitation spectrum by adding an electron or a hole to the system. (ii) the coherence-length and spectrum of electron-hole excitation are obtained. Our calculations reveal that for V=0, there are two triplet bound state modes and three singlet modes, two anti-bound states and one bound state, while for finite values of $V$ there are four excitonic bound states corresponding to two singlet and two triplet modes. The major role of on-site Coulomb repulsion $U$ is to split singlet and triplet collective excitation branches, while $V$ tends to pull the singlet branches below the continuum to make them bound states.

cond-mat.str-el↗
arXiv2010

Substitutional doping of Cu in diamond: Mott physics with $p$ orbitals

Discovery of superconductivity in the impurity band formed by heavy doping of boron into diamond (C:B) as well as doping of boron into silicon (Si:B) has provided a rout for the possibility of new families of superconducting materials. Motivated by the special role played by copper atoms in high temperature superconducting materials where essentially Cu $d$ orbitals are responsible for a variety of correlation induced phases, in this paper we investigate the effect of substitutional doping of Cu into diamond. Our extensive first principle calculations averaged over various geometries based on density functional theory, indicates the formation of a mid-gap band, which mainly arises from the $t_{2g}$ and $4p$ states of Cu. For impurity concentrations of more than $\sim 1%, the effect of $2p$ bands of neighboring carbon atoms can be ignored. Based on our detailed analysis, we suggest a two band model for the mid-gap states consisting of a quarter-filled hole like $t_{2g}$ band, and a half-filled band of $4p$ states. Increasing the concentration of the Cu impurity beyond $\sim 5%, completely closes the spectral gap of the host diamond.

cond-mat.str-el↗
arXiv2010

Anderson Transition in Disordered Bilayer Graphene

Employing the Kernel Polynomial method (KPM), we study the electronic properties of the graphene bilayers in the presence of diagonal disorder, within the tight-binding approximation. The KPM method enables us to calculate local density of states (LDOS) without need to exactly diagonalize the Hamiltonian. We use the geometrical averaging of the LDOS's at different lattice sites as a criterion to distinguish the localized states from extended ones. We find that bilayer graphene undergoes Anderson metal-insulator transition at a critical value of disorder strength.

cond-mat.dis-nn↗
arXiv2009

Classical Analogue of the Ionic Hubbard Model

In our earlier work [M. Hafez, {\em et al.}, Phys. Lett. A {\bf 373} (2009) 4479] we employed the flow equation method to obtain a classic effective model from a quantum mechanical parent Hamiltonian called, the ionic Hubbard model (IHM). The classical ionic Hubbard model (CIHM) obtained in this way contains solely Fermionic occupation numbers of two species corresponding to particles with $\up$ and $\down$ spin, respectively. In this paper, we employ the transfer matrix method to analytically solve the CIHM at finite temperature in one dimension. In the limit of zero temperature, we find two insulating phases at large and small Coulomb interaction strength, $U$, mediated with a gap-less metallic phase, resulting in two continuous metal-insulator transitions. Our results are further supported with Monte Carlo simulations.

cond-mat.stat-mech↗
arXiv2009

Fermi surface nesting and possibility of orbital ordering in FeO

We study FeO, a Mott insulator in GGA and GGA+U approximations. In the GGA we find a multi-band metallic state with remarkable inter-band nesting between two $t_{2g}$ bands of Fermi surface, which signals possible instability towards an orbital ordered insulating phase. Such broken symmetry state, although has lower energy than the underlying homogeneous metallic state, but the gap magnitude is less than the experimentally observed optical gap. Therefore we incorporate the calculated value of on-site Coulomb repulsion U on orbital ordered state. We find that symmetry breaking and Coulomb correlations cooperate together to stabilize the system and give an insulating orbital ordered state, with the gap magnitude very close to the experimental value. We propose this method as a possible indication of orbital ordering in LDA and GGA calculations. We check our method with known examples of LiVO$_2$ and LaMnO$_3$.

cond-mat.str-el↗
arXiv2009

Neutral triplet Collective Mode as a new decay channel in Graphite

In an earlier work we predicted the existence of a neutral triplet collective mode in undoped graphene and graphite [Phys. Rev. Lett. {\bf 89} (2002) 16402]. In this work we study a phenomenological Hamiltonian describing the interaction of tight-binding electrons on honeycomb lattice with such a dispersive neutral triplet boson. Our Hamiltonian is a generalization of the Holstein polaron problem to the case of triplet bosons with non-trivial dispersion all over the Brillouin zone. This collective mode constitutes an important excitation branch which can contribute to the decay rate of the electronic excitations. The presence of such collective mode, modifies the spectral properties of electrons in graphite and undoped graphene. In particular such collective mode, as will be shown in this paper, can account for some part of the missing decay rate in a time-domain measurement done on graphite.

cond-mat.str-el↗
arXiv2008

Variational RVB wave function for the spin-1/2 Heisenberg Model on honeycomb lattice

In this work, a long-range resonating valence bond state is proposed as a variational wave function for the ground state of the $S=1/2$ antiferromagnetic Heisenberg model on the honeycomb lattice. Employing Variational Monte Carlo (VMC) method, we show that the ground state energy obtained from such RVB wave function, lies well below the energy of the Néel state and compares very well to the energies evaluated from spin-wave theory and series expansion method. We also obtain the spin-spin correlation function along zig-zag and armchair directions and find that the two correlations are different, which indicates the anisotropic nature of the system. We compare our results with the square lattice and we show that although the quantum fluctuations on honeycomb lattice are much stronger, but do not completely destroy the magnetic order.

cond-mat.str-el↗
arXiv2008

Dynamical Mean Field Study of The Dirac Liquid

Renormalization is one of the basic notions of condensed matter physics. Based on the concept of renormalization, the Landau's {\em Fermi liquid} theory has been able to explain, why despite the presence of Coulomb interactions, the free electron theory works so well for simple metals with extended Fermi surface (FS). The recent synthesis of graphene has provided the condensed matter physicists with a low energy laboratory of Dirac fermions where instead of a FS, one has two Fermi points. Many exciting phenomena in graphene can be successfully interpreted in terms of free Dirac electrons. In this paper, employing dynamical mean field theory (DMFT), we show that an interacting Dirac sea is essentially an effective free Dirac theory. This observation suggests the notion of {\em Dirac liquid} as a fixed point of interacting 2+1 dimensional Dirac fermions. We find one more fixed point at strong interactions describing a Mott insulating state, and address the nature of semi-metal to insulator (SMIT) transition in this system.

cond-mat.str-el↗
arXiv2008

Dynamical Mean Field Theory equations on nearly real frequency axis

The Iterated Perturbation Theory (IPT) equations of the Dynamical Mean Field Theory (DMFT) for the half-filled Hubbard model, are solved on nearly real frequencies at various values of the Hubbard parameters $U$, to investigate the nature of metal-insulator transition (MIT) at finite temperatures. This method avoids the instabilities associated with the infamous Padé analytic continuation and reveals fine structures across the MIT at finite temperatures, which {\em can not be captured} by conventional methods for solving DMFT equations on Matsubara frequencies. Our method suggests that at finite temperatures, there is an abrupt decrease in the height of the quasi-particle (Kondo) peak at a critical value of $U_c$, to a non-zero but small bump which gradually suppresses as one moves deeper into the {\em bad} insulator regime. In contrast to Vollhardt and coworkers [J. Phys. Soc. Jpn. {\bf 74} (2005) 136], down to $T=0.01$ of the half-bandwidth we find no $T^*$ separating bad insulator from a true Mott insulator.

cond-mat.str-el↗
arXiv2008

Flow Equations for the Ionic Hubbard Model

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 this Hamiltonian spin gap and charge gap are calculated at half-filling and subject to periodic boundary conditions. Our calculations indicate two transition points. In fixed $Δ$, as $U$ increases from zero, there is a region in which both spin gap and charge gap are positive and identical; characteristic of band insulators. Upon further increasing $U$, first transition occurs at $U=U_{c_{1}}$, where spin and charge gaps both vanish and remain zero up to $U=U_{c_{2}}$. A gap-less state in charge and spin sectors characterizes a metal. For $U>U_{c_{2}}$ spin gap remains zero and charge gap becomes positive. This third region corresponds to a Mott insulator in which charge excitations are gaped, while spin excitations remain gap-less.

cond-mat.str-el↗
arXiv2008

Anderson Transition in Disordered Graphene

We use the regularized kernel polynomial method (RKPM) to numerically study the effect disorder on a single layer of graphene. This accurate numerical method enables us to study very large lattices with millions of sites, and hence is almost free of finite size errors. Within this approach, both weak and strong disorder regimes are handled on the same footing. We study the tight-binding model with on-site disorder, on the honeycomb lattice. We find that in the weak disorder regime, the Dirac fermions remain extended and their velocities decrease as the disorder strength is increased. However, if the disorder is strong enough, there will be a {\em mobility edge} separating {\em localized states around the Fermi point}, from the remaining extended states. This is in contrast to the scaling theory of localization which predicts that all states are localized in two-dimensions (2D).

cond-mat.str-el↗
arXiv2006

Effect of Kondo resonance on optical third harmonic generation

We use the method of dynamical mean field thoery, to study the effect of Kondo resonance on optical third harmonic generation (THG) spectra of strongly correlated systems across the metal-insulator transition. We find that THG signals are proportional to the quasiparticle weight $z$ of the Kondo peak, and are precursors of Mott-Hubbard gap formation.

cond-mat.str-el↗
arXiv2006

Dynamical mean field theory of optical third harmonic generation

We formulate the third harmonic generation (THG) within the dynamical mean field theory (DMFT) approximation of the Hubbard model. In the limit of large dimensions, where DMFT becomes exact, the vertex corrections to current vertices are identically zero, and hence the calculation of the THG spectrum reduces to a time-ordered convolution, followd by appropriate analytic continuuation. We present the typical THG spectrum of the Hubbard model obtained by this method. Within our DMFT calculation, we observe a nontrivial approximate {\em scaling} function describing the THG spectra in all Mott insulators, independent of the gap magnitude.

cond-mat.str-el↗
arXiv2006

Nonlinear Optical Response of Spin Density Wave Insulators

We calculate the third order nonlinear optical response in the Hubbard model within the spin density wave (SDW) mean field ansatz in which the gap is due to onsite Coulomb repulsion. We obtain closed-form analytical results in one dimension (1D) and two dimension (2D), which show that nonlinear optical response in SDW insulators in 2D is stronger than both 3D and 1D. We also calculate the two photon absorption (TPA) arising from the stress tensor term. We show that in the SDW, the contribution from stress tensor term to the low-energy peak corresponding to two photon absorption becomes identically zero if we consider the gauge invariant current properly.

cond-mat.str-el↗