arXiv subjects

A. Huebsch

Publications and source records attributed to A. Huebsch.

14 recordsLinked to original sources

arXiv2006

Dominant particle-hole contributions to the phonon dynamics in the spinless one-dimensional Holstein model

In the spinless Holstein model at half-filling the coupling of electrons to phonons is responsible for a phase transition from a metallic state at small coupling to a Peierls distorted insulated state when the electron-phonon coupling exceeds a critical value. For the adiabatic case of small phonon frequencies, the transition is accompanied by a phonon softening at the Brillouin zone boundary whereas a hardening of the phonon mode occurs in the anti-adiabatic case. The phonon dynamics studied in this letter do not only reveal the expected renormalization of the phonon modes but also show remarkable additional contributions due to electronic particle-hole excitations.

cond-mat.str-el↗

arXiv2006

Analytical approach to the quantum-phase transition in the one-dimensional spinless Holstein model

We study the one-dimensional Holstein model of spinless fermions interacting with dispersion-less phonons by using a recently developed projector-based renormalization method (PRM). At half-filling the system shows a metal-insulator transition to a Peierls distorted state at a critical electron-phonon coupling where both phases are described within the same theoretical framework. The transition is accompanied by a phonon softening at the Brillouin zone boundary and a gap in the electronic spectrum. For different filling, the phonon softening appears away from the Brillouin zone boundary and thus reflects a different type of broken symmetry state.

cond-mat.str-el↗

arXiv2006

Correlated hybridization in transition metal complexes

We apply local orbital basis density functional theory (using SIESTA) coupled with a mapping to the Anderson impurity model to estimate the Coulomb assisted or correlated hybridization between transition metal d-orbitals and ligand sp-orbitals for a number of molecular complexes. We find remarkably high values which can have several physical implications including: (i) renormalization of effective single band or multiband Hubbard model parameters for the cuprates and, potentially, elemental iron, and (ii) spin polarizing molecular transistors.

cond-mat.str-el↗

arXiv2006

Valence transition in the periodic Anderson model

A very rich phase diagram has recently been found in CeCu$_{2}$Si$_{2}$ from high pressure experiments where, in particular, a transition between an intermediate valence configuration and an integral valent heavy fermion state has been observed. We show that such a valence transition can be understood in the framework of the periodic Anderson model. In particular, our results show a breakdown of a mixed-valence state which is accompanied by a drastic change in the \textit{f} occupation in agreement with experiment. This valence transition can possibly be interpreted as a collapse of the large Fermi surface of the heavy fermion state which incorporates not only the conduction electrons but also the localized \textit{f} electrons. The theoretical approach used in this paper is based on the novel projector-based renormalization method (PRM). With respect to the periodic Anderson model, the method was before only employed in combination with the basic approximations of the well-known slave-boson mean-field theory. In this paper, the PRM treatment is performed in a more sophisticated manner where both mixed as well as integral valent solutions have been obtained. Furthermore, we argue that the presented PRM approach might be a promising starting point to study the competing interactions in CeCu$_{2}$Si$_{2}$ and related compounds.

cond-mat.str-el↗

arXiv2005

Optical conductivity of wet DNA

Motivated by recent experiments we have studied the optical conductivity of DNA in its natural environment containing water molecules and counter ions. Our density functional theory calculations (using SIESTA) for four base pair B-DNA with order 250 surrounding water molecules suggest a thermally activated doping of the DNA by water states which generically leads to an electronic contribution to low-frequency absorption. The main contributions to the doping result from water near DNA ends, breaks, or nicks and are thus potentially associated with temporal or structural defects in the DNA.

cond-mat.soft↗

arXiv2005

Renormalization of the periodic Anderson model: an alternative analytical approach to heavy Fermion behavior

In this paper a recently developed projector-based renormalization method (PRM) for many-particle Hamiltonians is applied to the periodic Anderson model (PAM) with the aim to describe heavy Fermion behavior. In this method high-energetic excitation operators instead of high energetic states are eliminated. We arrive at an effective Hamiltonian for a quasi-free system which consists of two non-interacting heavy-quasiparticle bands. The resulting renormalization equations for the parameters of the Hamiltonian are valid for large as well as small degeneracy $ν_f$ of the angular momentum. An expansion in $1/ν_f$ is avoided. Within an additional approximation which adapts the idea of a fixed renormalized \textit{f} level $\tildeε_{f}$, we obtain coupled equations for $\tildeε_{f}$ and the averaged \textit{f} occupation $ $. These equations resemble to a certain extent those of the usual slave boson mean-field (SB) treatment. In particular, for large $ν_f$ the results for the PRM and the SB approach agree perfectly whereas considerable differences are found for small $ν_f$.

cond-mat.str-el↗

arXiv2005

Single-particle excitations and phonon softening in the one-dimensional spinless Holstein model

We investigate the influence of the electron-phonon coupling in the one-dimensional spinless Holstein model at half-filling using both a recently developed projector-based renormalization method (PRM) and an refined exact diagonalization technique in combination with the kernel polynomial method. At finite phonon frequencies the system shows a metal-insulator transition accompanied by the appearance of a Peierls distorted state at a finite critical electron-phonon coupling. We analyze the opening of a gap in terms of the (inverse) photoemission spectral functions which are evaluated in both approaches. Moreover, the PRM approach reveals the softening of a phonon at the Brillouin-zone boundary which can be understood as precursor effect of the gap formation.

cond-mat.str-el↗

arXiv2004

Computer aided perturbation theory by cumulants: dimerized and frustrated spin 1/2 chain

This paper demonstrates that a computer aided perturbation theory can easily be realized by use of a cumulant approach. In contrast to a recent alternative formulation on the basis of Wegner's flow equation method the present approach can be applied to systems with arbitrary Hilbert space. In particular an equidistant spectrum of the unperturbed part of the Hamiltonian is not needed. The method is illustrated in detail for dimerized and frustrated spin 1/2 chains for which the ground state energy is calculated up to seventh order perturbation theory.

cond-mat.str-el↗

arXiv2003

Renormalization of the electron-phonon interaction: a reformulation of the BCS-gap equation

A recently developed renormalization approach is used to study the electron-phonon coupling in many-electron systems. By starting from an Hamiltonian which includes a small gauge symmetry breaking field, we directly derive a BCS-like equation for the energy gap from the renormalization approach. The effective electron-electron interaction for Cooper pairs does not contain any singularities. Furthermore, it is found that phonon-induced particle-hole excitations only contribute to the attractive electron-electron interaction if their energy difference is smaller than the phonon energy.

cond-mat.supr-con↗

arXiv2002

Renormalization approach to many-particle systems

This paper presents a renormalization approach to many-particle systems. By starting from a bare Hamiltonian ${\cal H}= {\cal H}_0 +{\cal H}_1$ with an unperturbed part ${\cal H}_0$ and a perturbation ${\cal H}_1$,we define an effective Hamiltonian which has a band-diagonal shape with respect to the eigenbasis of ${\cal H}_0$. This means that all transition matrix elements are suppressed which have energy differences larger than a given cutoff $λ$ that is smaller than the cutoff $Λ$ of the original Hamiltonian. This property resembles a recent flow equation approach on the basis of continuous unitary transformations. For demonstration of the method we discuss an exact solvable model, as well as the Anderson-lattice model where the well-known quasiparticle behavior of heavy fermions is derived.

cond-mat.str-el↗

arXiv2001

Charge excitations in LiV$_{2}$O$_{5}$ and NaV$_{2}$O$_{5}$: similarities and differences

We calculate the optical conductivity of LiV$_{2}$O$_{5}$ and NaV$_{2}$O$_{5}$ using exact numerical diagonalization of a quarter-filled extended Hubbard model on a system of coupled ladders. In particular, electronic correlations are treated exactly, and a quantitative agreement between calculated and experimentally observed optical conductivity of these two vanadium oxides is presented. Furthermore, it is found that LiV$_{2}$O$_{5}$ differs from NaV$_{2}$O$_{5}$ not only in the charge ordering pattern but also in the nature of the inter-ladder coupling: In contrast to LiV$_{2}$O$_{5}$, in NaV$_{2}$O$_{5}$ neighboring ladders are coupled by a strong Coulomb repulsion, and not by inter-ladder hopping.

cond-mat.str-el↗

arXiv2001

Charge excitations in NaV$_{2}$O$_{5}$

We calculate the electron-energy loss spectrum and the optical conductivity for NaV$_{2}$O$_{5}$ using the standard Lanczos algorithm. The vanadium ions in NaV$_{2}$O$_{5}$ form a system of coupled ladders which can be described by a quarter-filled extended Hubbard model. Since this system has a large unit cell, one has to be very careful to avoid finite-size effects in the calculations. We show this by performing exact diagonalization of different clusters with up to 16 sites. The calculated loss function for the extended Hubbard model shows good agreement with experimental spectra. Furthermore, a qualitative description of the optical conductivity is obtained with the same Hamiltonian, and the same set of model parameters. The comparison with the experiment shows that interladder hopping is of minor importance for a realistic description of charge excitations in NaV$_{2}$O$_{5}$. We find that the character of the excitations depends strongly on the direction of momentum transfer.

cond-mat.str-el↗

arXiv2001

Realistic description of electron-energy loss spectroscopy for One-Dimensional Sr$_2$CuO$_3$

We investigate the electron-energy loss spectrum of one-dimensional undoped CuO$_{3}$ chains within an extended multi-band Hubbard model and an extended one-band Hubbard model, using the standard Lanczos algorithm. Short-range intersite Coulomb interactions are explicitly included in these models, and long-range interactions are treated in random-phase approximation. The results for the multi-band model with standard parameter values agree very well with experimental spectra of Sr$_{2}$CuO$_{3}$. In particular, the width of the main structure is correctly reproduced for all values of momentum transfer. It is shown for both models that intersite Coulomb interactions mainly lead to an energy shift of the spectra. We find no evidence for enhanced intersite interactions in Sr$_{2}$CuO$_{3}$.

cond-mat.str-el↗

arXiv2001

One-dimensional dynamics of the d-electrons in $α'$-NaV$_{2}$O$_{5}$

We have studied the electronic properties of the ladder compound $α'$-NaV$_{2}$O$_{5}$, adopting a joint experimental and theoretical approach. The momentum-dependent loss function was measured using electron energy-loss spectroscopy in transmission. The optical conductivity derived from the loss function by a Kramers-Kronig analysis agrees well with our results from LSDA+U band-structure calculations upon application of an antiferromagnetic alignment of the V~3$d_{xy}$ spins along the legs and an on-site Coulomb interaction U of between 2 and 3 eV. The decomposition of the calculated optical conductivity into contributions from transitions between selected energy regions of the DOS reveals the origin of the observed anisotropy of the optical conductivity. In addition, we have investigated the plasmon excitations related to transitions between the vanadium states within an effective 16 site vanadium cluster model. Good agreement between the theoretical and experimental loss function was obtained using the hopping parameters derived from the tight binding fit to the band-structure and moderate Coulomb interactions between the electrons within the ab plane.

cond-mat.str-el↗