arXiv subjects

D. Vollhardt

Publications and source records attributed to D. Vollhardt.

At least 55 records · Page 3Linked to original sources

arXiv2006

LDA+DMFT computation of the electronic spectrum of NiO

The electronic spectrum, energy gap and local magnetic moment of paramagnetic NiO are computed by using the local density approximation plus dynamical mean-field theory (LDA+DMFT). To this end the noninteracting Hamiltonian obtained within the local density approximation (LDA) is expressed in Wannier functions basis, with only the five anti-bonding bands with mainly Ni 3d character taken into account. Complementing it by local Coulomb interactions one arrives at a material-specific many-body Hamiltonian which is solved by DMFT together with quantum Monte-Carlo (QMC) simulations. The large insulating gap in NiO is found to be a result of the strong electronic correlations in the paramagnetic state. In the vicinity of the gap region, the shape of the electronic spectrum calculated in this way is in good agreement with the experimental x-ray-photoemission and bremsstrahlung-isochromat-spectroscopy results of Sawatzky and Allen. The value of the local magnetic moment computed in the paramagnetic phase (PM) agrees well with that measured in the antiferromagnetic (AFM) phase. Our results for the electronic spectrum and the local magnetic moment in the PM phase are in accordance with the experimental finding that AFM long-range order has no significant influence on the electronic structure of NiO.

cond-mat.str-el↗

arXiv2006

Phase separation in the particle-hole asymmetric Hubbard model

The paramagnetic phase diagram of the Hubbard model with nearest-neighbor (NN) and next-nearest-neighbor (NNN) hopping on the Bethe lattice is computed at half-filling and in the weakly doped regime using the self-energy functional approach for dynamical mean-field theory. NNN hopping breaks the particle-hole symmetry and leads to a strong asymmetry of the electron-doped and hole-doped regimes. Phase separation occurs at and near half-filling, and the critical temperature of the Mott transition is strongly suppressed.

cond-mat.str-el↗

arXiv2006

Kinks in the dispersion of strongly correlated electrons

The properties of condensed matter are determined by single-particle and collective excitations and their interactions. These quantum-mechanical excitations are characterized by an energy E and a momentum \hbar k which are related through their dispersion E_k. The coupling of two excitations may lead to abrupt changes (kinks) in the slope of the dispersion. Such kinks thus carry important information about interactions in a many-body system. For example, kinks detected at 40-70 meV below the Fermi level in the electronic dispersion of high-temperature superconductors are taken as evidence for phonon or spin-fluctuation based pairing mechanisms. Kinks in the electronic dispersion at binding energies ranging from 30 to 800 meV are also found in various other metals posing questions about their origins. Here we report a novel, purely electronic mechanism yielding kinks in the electron dispersions. It applies to strongly correlated metals whose spectral function shows well separated Hubbard subbands and central peak as, for example, in transition metal-oxides. The position of the kinks and the energy range of validity of Fermi-liquid (FL) theory is determined solely by the FL renormalization factor and the bare, uncorrelated band structure. Angle-resolved photoemission spectroscopy (ARPES) experiments at binding energies outside the FL regime can thus provide new, previously unexpected information about strongly correlated electronic systems.

cond-mat.str-el↗

arXiv2006

Isosbestic points in the spectral function of correlated electrons

We investigate the properties of the spectral function A(omega,U) of correlated electrons within the Hubbard model and dynamical mean-field theory. Curves of A(omega,U) vs. omega for different values of the interaction U are found to intersect near the band-edges of the non-interacting system. For a wide range of U the crossing points are located within a sharply confined region. The precise location of these 'isosbestic points' depends on details of the non-interacting band structure. Isosbestic points of dynamic quantities therefore provide valuable insights into microscopic energy scales of correlated systems.

cond-mat.str-el↗

arXiv2006

Evidence for strong electronic correlations in the spectra of Sr$_2$RuO$_4$

The importance of electronic correlation effects in the layered perovskite Sr$_2$RuO$_4$ is evidenced. To this end we use state-of-the-art LDA+DMFT (Local Density Approximation + Dynamical Mean-Field Theory) in the basis of Wannier functions to compute spectral functions and the quasiparticle dispersion of Sr$_2$RuO$_4$. The spectra are found to be in good agreement with various spectroscopic experiments. We also calculate the $\textbf{k}$-dependence of the quasiparticle bands and compare the results with new angle resolved photoemission (ARPES) data. Two typical manifestations of strong Coulomb correlations are revealed: (i) the calculated quasiparticle mass enhancement of $m^*/m \approx2.5$ agrees with various experimental results, and (ii) the satellite structure at about 3 eV binding energy observed in photoemission experiments is shown to be the lower Hubbard band. For these reasons Sr$_2$RuO$_4$ is identified as a strongly correlated 4$d$ electron material.

cond-mat.str-el↗

arXiv2005

Thermodynamically consistent equilibrium properties of normal-liquid Helium-3

The high-precision data for the specific heat C_{V}(T,V) of normal-liquid Helium-3 obtained by Greywall, taken together with the molar volume V(T_0,P) at one temperature T_0, are shown to contain the complete thermodynamic information about this phase in zero magnetic field. This enables us to calculate the T and P dependence of all equilibrium properties of normal-liquid Helium-3 in a thermodynamically consistent way for a wide range of parameters. The results for the entropy S(T,P), specific heat at constant pressure C_P(T,P), molar volume V(T,P), compressibility kappa(T,P), and thermal expansion coefficient alpha(T,P) are collected in the form of figures and tables. This provides the first complete set of thermodynamically consistent values of the equilibrium quantities of normal-liquid Helium-3. We find, for example, that alpha(T,P) has a surprisingly intricate pressure dependence at low temperatures, and that the curves alpha(T,P) vs T do not cross at one single temperature for all pressures, in contrast to the curves presented in the comprehensive survey of helium by Wilks. Corrected in cond-mat/9906222v3: The sign of the coefficient d_0 was misprinted in Table I of cond-mat/9906222v1 and v2. It now correctly reads d_0=-7.1613436. All results in the paper were obtained with the correct value of d_0. (We would like to thank for E. Collin, H. Godfrin, and Y. Bunkov for finding this misprint.)

cond-mat.other↗

arXiv2005

Green functions for nearest- and next-nearest-neighbor hopping on the Bethe lattice

We calculate the local Green function for a quantum-mechanical particle with hopping between nearest and next-nearest neighbors on the Bethe lattice, where the on-site energies may alternate on sublattices. For infinite connectivity the renormalized perturbation expansion is carried out by counting all non-self-intersecting paths, leading to an implicit equation for the local Green function. By integrating out branches of the Bethe lattice the same equation is obtained from a path integral approach for the partition function. This also provides the local Green function for finite connectivity. Finally, a recently developed topological approach is extended to derive an operator identity which maps the problem onto the case of only nearest-neighbor hopping. We find in particular that hopping between next-nearest neighbors leads to an asymmetric spectrum with additional van-Hove singularities.

cond-mat.str-el↗

arXiv2005

Momentum-resolved spectral functions of SrVO$_3$ calculated by LDA+DMFT

LDA+DMFT, the merger of density functional theory in the local density approximation and dynamical mean-field theory, has been mostly employed to calculate k-integrated spectra accessible by photoemission spectroscopy. In this paper, we calculate k-resolved spectral functions by LDA+DMFT. To this end, we employ the Nth order muffin-tin (NMTO) downfolding to set up an effective low-energy Hamiltonian with three t_2g orbitals. This downfolded Hamiltonian is solved by DMFT yielding k-dependent spectra. Our results show renormalized quasiparticle bands over a broad energy range from -0.7 eV to +0.9 eV with small ``kinks'', discernible in the dispersion below the Fermi energy.

cond-mat.str-el↗

arXiv2005

Comparative study of correlation effects in CaVO3 and SrVO3

We present parameter-free LDA+DMFT (local density approximation + dynamical mean field theory) results for the many-body spectra of cubic SrVO3 and orthorhombic CaVO3. Both systems are found to be strongly correlated metals, but not on the verge of a metal-insulator transition. In spite of the considerably smaller V-O-V bond angle in CaVO3 the LDA+DMFT spectra of the two systems for energies E E_F shows more pronounced, albeit still small, differences. This is in contrast to earlier theoretical and experimental conclusions, but in good agreement with recent bulk-sensitive photoemission and x-ray absorption experiments.

cond-mat.str-el↗

arXiv2004

Dynamical Mean-Field Theory and Its Applications to Real Materials

Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme for the ab initio investigation of correlated electron materials. The set-up of this approach and its application to materials such as (Sr,Ca)VO_3, V_2O_3, and Cerium is discussed. The calculated spectra are compared with the spectroscopically measured electronic excitation spectra. The surprising similarity between the spectra of the single-impurity Anderson model and of correlated bulk materials is also addressed.

cond-mat.str-el↗

arXiv2004

Mutual Experimental and Theoretical Validation of Bulk Photoemission Spectra of Sr1-xCaxVO3

We report high-resolution high-energy photoemission spectra together with parameter-free LDA+DMFT (local density approximation + dynamical mean-field theory) results for Sr1-xCaxVO3, a prototype 3d1 system. In contrast to earlier investigations the bulk spectra are found to be insensitive to x. The good agreement between experiment and theory confirms the bulk-sensitivity of the high-energy photoemission spectra.

cond-mat.str-el↗

arXiv2004

Two Aspects of the Mott-Hubbard Transition in Cr-doped V_2O_3

The combination of bandstructure theory in the local density approximation with dynamical mean field theory was recently successfully applied to V$_2$O$_3$ -- a material which undergoes the f amous Mott-Hubbard metal-insulator transition upon Cr doping. The aim of this sh ort paper is to emphasize two aspects of our recent results: (i) the filling of the Mott-Hubbard gap with increasing temperature, and (ii) the peculiarities of the Mott-Hubbard transition in this system which is not characterized by a diver gence of the effective mass for the $a_{1g}$-orbital.

cond-mat.str-el↗

arXiv2004

Full orbital calculation scheme for materials with strongly correlated electrons

We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant partially filled bands. The Hamiltonian H^{WF} obtained in this way, with interaction parameters calculated by constrained LDA for the Wannier orbitals, is used as an ab initio setup of the correlation problem, which can then be solved by many-body techniques, e.g., dynamical mean-field theory (DMFT). In such calculations the self-energy operator Σ(e) is defined in WF basis which then can be converted back into the full-orbital Hilbert space to compute the full-orbital interacting Green function G(r,r',e). Using G(r,r',e) one can evaluate the charge density, modified by correlations, together with a new set of WFs, thus defining a fully self-consistent scheme. The Green function can also be used for the calculation of spectral, magnetic and electronic properties of the system. Here we report the results obtained with this method for SrVO3 and V2O3. Comparisons are made with previous results obtained by the LDA+DMFT approach where the LDA DOS was used as input, and with new bulk-sensitive experimental spectra.

cond-mat.str-el↗

arXiv2004

Electronic Structure of Paramagnetic V_2O_3: Strongly Correlated Metallic and Mott Insulating Phase

LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated paramagnetic metallic and Mott insulating phase of V_2O_3. The self-consistent DMFT equations are solved by quantum Monte Carlo simulations. Room temperature calculations provide direct comparison with experiment. They show a significant increase of the quasiparticle height in comparison with the results at 1160 K. We also obtain new insights into the nature of the Mott-Hubbard transition in V_2O_3. Namely, it is found to be strikingly different from that in the one-band Hubbard model due to the orbital degrees of freedom. Furthermore we resolve the puzzle of the unexpectedly small Mott gap in Cr-doped V_2O_3.

cond-mat.str-el↗

arXiv2003

Explanation of the similarity of the experimental photoemission spectra of SrVO3 and CaVO3

We present parameter-free LDA+DMFT results for the many-particle density of states of cubic SrVO3 and orthorhombic CaVO3. Both systems are found to be strongly correlated metals, but em not on the verge of a metal-insulator transition. In spite of the considerably smaller V-O-V bonding angle in CaVO3 the photoemission spectra of the two systems are very similar, their quasiparticle parts being almost identical. This is in contrast to earlier theoretical and experimental conclusions, but in agreement with recent bulk-sensitive photoemission experiments.

cond-mat.str-el↗

arXiv2003

Prominent quasi-particle peak in the photoemission spectrum of the metallic phase of V_2O_3

We present the first observation of a prominent quasi-particle peak in the photoemission spectrum of the metallic phase of V_2O_3 and report new spectral calculations that combine the local density approximation with the dynamical mean-field theory (using quantum Monte Carlo simulations) to show the development of such a distinct peak with decreasing temperature. The experimental peak width and weight are significantly larger than in the theory.

cond-mat.str-el↗

arXiv2002

Orbital state and magnetic properties of LiV_2 O_4

LiV_2 O_4 is one of the most puzzling compounds among transition metal oxides because of its heavy fermion like behavior at low temperatures. In this paper we present results for the orbital state and magnetic properties of LiV_2 O_4 obtained from a combination of density functional theory within the local density approximation and dynamical mean-field theory (DMFT). The DMFT equations are solved by quantum Monte Carlo simulations. The trigonal crystal field splits the V 3d orbitals such that the a_{1g} and e_{g}^{pi} orbitals cross the Fermi level, with the former being slightly lower in energy and narrower in bandwidth. In this situation, the d-d Coulomb interaction leads to an almost localization of one electron per V ion in the a_{1g} orbital, while the e_{g}^{pi} orbitals form relatively broad bands with 1/8 filling. 2The theoretical high-temperature paramagnetic susceptibility chi(T) follows a Curie-Weiss law with an effective paramagnetic moment p_{eff}=1.65 in agreement with the experimental results.

cond-mat.str-el↗

arXiv2001

The LDA+DMFT Approach to Materials with Strong Electronic Correlations

LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the local density approximation (LDA) with a modern many-body approach, the dynamical mean-field theory (DMFT). In the last few years LDA+DMFT has proved to be a powerful tool for the realistic modeling of strongly correlated electronic systems. In this paper the basic ideas and the set-up of the LDA+DMFT(X) approach, where X is the method used to solve the DMFT equations, are discussed. Results obtained with X=QMC (quantum Monte Carlo) and X=NCA (non-crossing approximation) are presented and compared. By means of the model system La$_{1-x}$Sr$_{x}$TiO$_{3}$ we show that the method X matters qualitatively and quantitatively. Furthermore, we discuss recent results on the Mott-Hubbard metal-insulator transition in the transition metal oxide V$_2$O$_3$ and the $α$-$γ$ transition in the 4f-electron system Ce.

cond-mat.str-el↗