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arXiv:1011.4478 · International Journal of Modern Physics B

TRANSPORT AND SPECTRA IN THE HALF-FILLED HUBBARD MODEL: A DYNAMICAL MEAN FIELD STUDY

Himadri Barman, N. S. Vidhyadhiraja

Published Jun 6, 2011• 9 citations
arXivHTMLPDF

Abstract

We present an improved numerical implementation of the iterated perturbation theory, for use as an impurity solver for lattice models within dynamical mean field theory (DMFT). We demonstrate higher resolution of spectral and transport features and a reduced computational expense. Using this implementation, we study the issues of scaling and universality in spectral and transport properties of the particle-hole symmetric Hubbard model within DMFT. We re-examine experimental results for pressure-dependent resistivity in Selenium doped NiS2and thermal hysteresis on V2O3and find qualitative agreement. A systematic study of spectral weight transfer in optical conductivity is carried out.

DOI
10.1142/s0217979211100977

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We present an improved numerical implementation of the iterated perturbation theory, for use as an impurity solver for lattice models within dynamical mean field theory (DMFT). We demonstrate higher resolution of spectral and transport features and a reduced computational expense. Using this implementation, we study the issues of scaling and universality in spectral and transport properties of the particle-hole symmetric Hubbard model within DMFT. We re-examine experimental results for pressure-dependent resistivity in Selenium doped NiS2and thermal hysteresis on V2O3and find qualitative agreement. A systematic study of spectral weight transfer in optical conductivity is carried out.
We propose using an equation-of-motion approach as an impurity solver for dynamical mean field theory. As an illustration of this technique, we consider a finite-U Hubbard model defined on the Bethe lattice with infinite connectivity at arbitrary filling. Depending on the filling, the spectra that is obtained exhibits a quasiparticle peak, and lower and upper Hubbard bands as typical features of strongly correlated materials. The results are also compared and in good agreement with exact diagonalization. We also find a different picture of the spectral weight transfer than the iterative perturbation theory.
Materials classified as strongly-correlated systems often exhibit complex and fascinating properties due to interactions among electrons as well as between electrons and other constituents of the material. A common model to describe electronic system with strong on-site Coulomb interaction is Hubbard model. One very powerful approximation method for solving Hubbard model having been widely used over the last few decades is dynamical mean-field theory (DMFT). This method maps the original lattice problem into an impurity problem embedded in a self-consistent bath. Apart from the many variants of implementation of DMFT, it relies on using an impurity solver as part of its algorithm. In this work, rather than solving a Hubbard model, we propose to explore the impurity solver itself for solving a problem of metallic host doped with correlated elements, commonly referred to as Anderson impurity model (AIM). We solve the model using the distributional exact diagonalisation method. Our particular aim is to show how the metal-insulator transition (MIT) occurs in the system and how the phenomenon reflects in its optical conductivity for various model parameters.
The conventional, single band Hubbard model captures the dynamics that arise in strongly correlated electron systems in the competition between electron transport and local Coulomb interactions. However, some of the important physics of real lattices is overlooked by its simplicity. The dynamic Hubbard model (DHM) provides additional degrees of freedom for electron states in a lattice by including a higher energy orbital and hybridization parameters for electrons to take advantage of a reduced Coulomb repulsion in the upper orbital when the lattice is at half-filling. This ``relaxation'' of the electronic state is accompanied by an asymmetry between electron and hole quasiparticles in the model. In this thesis we employ the computational tool of multiorbital dynamical mean field theory (MODMFT) to study electron-hole asymmetry in the DHM as evidenced in the behaviour of the quasiparticle weight and optical conductivity of electrons. In agreement with previous exact diagonalization work on the DHM, we find that the relaxation of electronic states is associated with quasiparticle dressing in the hole regime of the lower orbital, and a transfer of optical conductivity spectral weight from low to high frequencies. These observations are evidences of the electron-hole asymmetry in the two-orbital system. In this context, we evaluate the role of two critical variables in the DHM: the local and nonlocal hybridizations which parameterize interorbital electron transitions in the Hamiltonian. We demonstrate that the electron-hole asymmetry of the model has a more complex relationship to these hybridization parameters than previously identified. Mott physics plays an essential role in the quasiparticle dressing due to the local hybridization, while the nonlocal hybridization promotes electron-hole asymmetry by providing a separate channel for electron transport which serves to reduce the quasiparticle weight of holes in the lower band. We also briefly examine the phenomenon of orbital selective Mott transitions in the DHM within the parameter regime of electron state relaxation, and evaluate the role played by the hybridization parameters in this context.
One of the most reliable and widely used methods to calculate electronic structure of strongly correlated models is the Dynamical Mean Field Theory (DMFT) developed over two decades ago. It is a non-perturbative algorithm which, in its simplest version, takes into account strong local interactions by mapping the original lattice model on to a single impurity model. This model has to be solved using some many-body technique. Several methods have been used, the most reliable and promising of which is the Density Matrix Renormalization technique. In this paper, we present an optimized implementation of this method based on using the star geometry and correction-vector algorithms to solve the related impurity Hamiltonian and obtain dynamical properties on the real frequency axis. We show results for the half-filled and doped one-band Hubbard models on a square lattice. Received: 31 March 2017, Accepted: 6 June 2017; Edited by: D. Domínguez; Reviewed by: A. Feiguin, Northeastern University, Boston, United States; DOI: http://dx.doi.org/10.4279/PIP.090005 Cite as: Y Núñez Fernández, K Hallberg, Papers in Physics 9, 090005 (2017) This paper, by Y Núñez Fernández, K Hallberg, is licensed under the Creative Commons Attribution License 3.0.
We develop a precise and reliable numerical method for the calculation of electronic properties of the two orbital Hubbard model in a square lattice at half filling, based on the Dynamical Mean Field Theory (DMFT). We use the Density Matrix Renormalization Group (DMRG) as the impurity solver for the DMFT's selfconsistent equations to obtain accurate values for the Green's functions on the real axis. This way, reliable densities of states are obtained that do not need to resort to analytical continuation methods as those using quantum Monte Carlo techniques. Large system sizes can be achieved with increasing accuracy.
We contrast the transport properties (dc resistivity, Seebeck coefficient), optical conductivity, spectral functions, dynamical magnetic susceptibility, and the nuclear magnetic resonance 1/T11/{T}_{1}1/T1​ spin-lattice relaxation rate of the repulsive and attractive infinite-dimensional Hubbard models in the paramagnetic phase for a generic band filling. The calculations are performed in a wide temperature interval using the dynamical mean-field theory with the numerical renormalization group as the impurity solver. The attractive case exhibits significantly more complex temperature dependencies which can be explained by the behavior of the half-filled Hubbard model in external magnetic field with constant magnetization, to which the attractive Hubbard model maps through the partial particle-hole transformation. The resistivity is nonmonotonous for the strongly attractive case: it peaks significantly above the Mott-Ioffe-Regel value at a temperature Tmax{T}_{\mathrm{max}}Tmax​ where the quasiparticle band disappears. For both signs of UUU we find particle-hole asymmetry in the self-energy at low energies, but with the opposite kind of excitations having longer lifetime. This leads to a strong suppression of the slope of the Seebeck coefficient in the attractive case rather than an enhancement as in the repulsive case. The spin-lattice relaxation rate in the strongly attractive case has a nonmonotonic temperature dependence, thereby revealing the pairing fluctuations.