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arXiv:0904.3521 · Physical Review B

Perturbation study of nonequilibrium quasiparticle spectra in an infinite-dimensional Hubbard lattice

Ryan Heary, Jong E. Han

Published Jul 1, 2009• 5 citations
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Abstract

A model for nonequilibrium dynamical mean-field theory is constructed for the infinite-dimensional Hubbard lattice. We impose nonequilibrium by expressing the physical orbital as a superposition of a left $(L)$-moving and right $(R)$-moving electronic state with the respective chemical potentials ${\ensuremath{\mu}}_{L}$ and ${\ensuremath{\mu}}_{R}$. Using the second-order iterative perturbation theory we calculate the quasiparticle properties as a function of the chemical potential bias between the $L$ and $R$ movers, i.e., $\ensuremath{\Phi}={\ensuremath{\mu}}_{L}\ensuremath{-}{\ensuremath{\mu}}_{R}$. The evolution of the nonequilibrium quasiparticle spectrum is mapped out as a function of the bias and temperature. The quasiparticle states with the renormalized Fermi-energy scale ${\ensuremath{\epsilon}}_{QP}^{0}$ disappear at $\ensuremath{\Phi}\ensuremath{\sim}{\ensuremath{\epsilon}}_{QP}^{0}$ in the low-temperature limit. The second-order perturbation theory predicts that in the vicinity of the Mott-insulator transition at the Coulomb-parameter $U={U}_{c}$, there exists another critical Coulomb-parameter ${U}_{d}$ $(<{U}_{c})$ such that, for ${U}_{d}<U<{U}_{c}$, quasiparticle states are destroyed abruptly when ${({\ensuremath{\epsilon}}_{QP}^{0})}^{2}\ensuremath{\sim}a{(\ensuremath{\pi}{k}_{B}{T}_{c})}^{2}+b{\ensuremath{\Phi}}_{c}^{2}$ with the critical temperature ${T}_{c}$, the critical bias ${\ensuremath{\Phi}}_{c}$, and the numerical constants $a$ and $b$ on the order of unity.

DOI
10.1103/physrevb.80.035102

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A model for nonequilibrium dynamical mean-field theory is constructed for the infinite-dimensional Hubbard lattice. We impose nonequilibrium by expressing the physical orbital as a superposition of a left (L)(L)(L)-moving and right (R)(R)(R)-moving electronic state with the respective chemical potentials \ensuremathμL{\ensuremath{\mu}}_{L}\ensuremathμL​ and \ensuremathμR{\ensuremath{\mu}}_{R}\ensuremathμR​. Using the second-order iterative perturbation theory we calculate the quasiparticle properties as a function of the chemical potential bias between the LLL and RRR movers, i.e., \ensuremathΦ=\ensuremathμL\ensuremath−\ensuremathμR\ensuremath{\Phi}={\ensuremath{\mu}}_{L}\ensuremath{-}{\ensuremath{\mu}}_{R}\ensuremathΦ=\ensuremathμL​\ensuremath−\ensuremathμR​. The evolution of the nonequilibrium quasiparticle spectrum is mapped out as a function of the bias and temperature. The quasiparticle states with the renormalized Fermi-energy scale \ensuremathϵQP0{\ensuremath{\epsilon}}_{QP}^{0}\ensuremathϵQP0​ disappear at \ensuremathΦ\ensuremath∼\ensuremathϵQP0\ensuremath{\Phi}\ensuremath{\sim}{\ensuremath{\epsilon}}_{QP}^{0}\ensuremathΦ\ensuremath∼\ensuremathϵQP0​ in the low-temperature limit. The second-order perturbation theory predicts that in the vicinity of the Mott-insulator transition at the Coulomb-parameter U=UcU={U}_{c}U=Uc​, there exists another critical Coulomb-parameter Ud{U}_{d}Ud​ (<Uc)(<{U}_{c})(<Uc​) such that, for Ud<U<Uc{U}_{d}<U<{U}_{c}Ud​<U<Uc​, quasiparticle states are destroyed abruptly when (\ensuremathϵQP0)2\ensuremath∼a(\ensuremathπkBTc)2+b\ensuremathΦc2{({\ensuremath{\epsilon}}_{QP}^{0})}^{2}\ensuremath{\sim}a{(\ensuremath{\pi}{k}_{B}{T}_{c})}^{2}+b{\ensuremath{\Phi}}_{c}^{2}(\ensuremathϵQP0​)2\ensuremath∼a(\ensuremathπkB​Tc​)2+b\ensuremathΦc2​ with the critical temperature Tc{T}_{c}Tc​, the critical bias \ensuremathΦc{\ensuremath{\Phi}}_{c}\ensuremathΦc​, and the numerical constants aaa and bbb on the order of unity.
Dynamical response functions of the Hubbard model on an infinite dimensional lattice (D=\ensuremath{\infty}) are investigated by the self-consistent second-order perturbation theory with respect to the Coulomb interaction U. The vertex corrections are properly considered so that the conservation laws are satisfied, i.e., the f-sum rule is satisfied. The explicit expression for the f-sum rule is obtained in the case of infinite dimensions. It is found that even in the second-order perturbation theory the electronic states show many-body features at finite temperature and/or frequency regions: the system crosses over from the Fermi-liquid state at the low temperature and low-frequency region to the incoherent regime at high temperatures.
The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory. The discontinuity in the chemical potential for the change from hole to electron doping is calculated analytically as a function of the on-site Coulomb interaction UUU at the ddd-orbital and the charge-transfer energy ΔΔΔ between the ddd- and ppp-orbitals. Critical behaviour of the quasiparticle weight is also obtained analytically as a function of UUU and ΔΔΔ. The analytic results are in good agreement with the numerical results of the exact diagonalization method.
The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory. The discontinuity in the chemical potential for the change from hole to electron doping is calculated analytically as a function of the on-site Coulomb interaction UUU, and the charge-transfer energy ΔΔΔ between the ddd- and ppp-orbitals, transfer integrals tpdt_{pd}tpd​, tppt_{pp}tpp​, tddt_{dd}tdd​ between ppp-ddd, ppp-ppp and ddd-ddd sites respectively. The critical behaviour of the quasiparticle weight is also obtained analytically.
The cluster perturbation theory is presented in the 2D Hubbard model constructed using X operators in the Hubbard-I approximation. The short-range magnetic order is taken into account by dividing the entire lattice into individual 2 × 2 clusters and solving the eigenvalue problem in an individual cluster using exact diagonalization taking into account all excited levels. The case of half-filling taking into account jumps between nearest neighbors is considered. As a result of numerical solution, a shadow zone is discovered in the quasiparticle spectrum. It is also found that a gap in the density of states in the quasiparticle spectrum at zero temperature exists for indefinitely small values of Coulomb repulsion parameter U and increases with this parameter. It is found that the presence of this gap in the spectrum is due to the formation of a short-range antiferromagnetic order. An analysis of the temperature evolution of the density of states shows that the metal-insulator transition occurs continuously. The existence of two characteristic energy scales at finite temperatures is demonstrated, the larger scale is associated with the formation of a pseudogap in the vicinity of the Fermi level, and the smaller scale is associated with the metal-insulator transition temperature. A peak in the density of states at the Fermi level, which is predicted in the dynamic mean field theory in the vicinity of the metal-insulator transition, is not observed.
We calculate the renormalized parameters for the quasiparticles and their interactions for the Hubbard model in the paramagnetic phase as deduced from the low-energy Fermi-liquid fixed point using the results of a numerical renormalization-group calculation (NRG) and dynamical mean-field theory (DMFT). Even in the low-density limit there is significant renormalization of the local quasiparticle interaction $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{U}$, in agreement with estimates based on the two-particle scattering theory of J. Kanamori [Prog. Theor. Phys. 30, 275 (1963)]. On the approach to the Mott transition we find a finite ratio for $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{U}/\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{D}$, where $2\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{D}$ is the renormalized bandwidth, which is independent of whether the transition is approached by increasing the on-site interaction UUU or on increasing the density to half filling. The leading ${\ensuremath{\omega}}^{2}$ term in the self-energy and the local dynamical spin and charge susceptibilities are calculated within the renormalized perturbation theory (RPT) and compared with the results calculated directly from the NRG-DMFT. We also suggest, more generally from the DMFT, how an approximate expression for the $\mathbf{q},\ensuremath{\omega}$ spin susceptibility $\ensuremath{\chi}(\mathbf{q},\ensuremath{\omega})$ can be derived from repeated quasiparticle scattering with a local renormalized scattering vertex.
The zero-temperature transition from a paramagnetic metal to a paramagnetic insulator is investigated in the dynamical mean field theory for the Hubbard model. The self-energy of the effective impurity Anderson model (on which the Hubbard model is mapped) is calculated using Wilson's numerical renormalization group method. Results for the quasiparticle weight, the spectral function, and the self-energy are discussed for the Bethe and the hypercubic lattice. In both cases, the metal-insulator transition is found to occur via the vanishing of a quasiparticle resonance that appears to be isolated from the Hubbard bands.