arXiv subjects

P. Fulde

Publications and source records attributed to P. Fulde.

At least 19 recordsLinked to original sources

arXiv2010

Wave-function-based approach to quasiparticle bands: new insight into the electronic structure of c-ZnS

Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d "semicore" states. The relative energies of these states with respect to the top of the S 3p valence bands appear to be poorly described as compared to experimental values not only within the local density approximation (LDA), but also when many-body corrections within the GW approximation are applied to the LDA or LDA+U mean-field solutions [T. Miyake, P. Zhang, M. L. Cohen, and S. G. Louie, Phys. Rev. B 74, 245213 (2006)]. In the present study, we show that for the accurate description of the Zn 3d states a correlation treatment based on wave function methods is needed. Our study rests on a local Hamiltonian approach which rigorously describes the short-range polarization and charge redistribution effects around an extra hole or electron placed into the valence respective conduction bands of semiconductors and insulators. The method also facilitates the computation of electron correlation effects beyond relaxation and polarization. The electron correlation treatment is performed on finite clusters cut off the infinite system. The formalism makes use of localized Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations. The on-site and nearest-neighbor charge relaxation lead to corrections of several eV to the Hartree-Fock band energies and gap. Corrections due to long-range polarization are of the order of 1.0 eV. The dispersion of the Hartree-Fock bands is only little affected by electron correlations. We find the Zn 3d "semicore" states to lie about 9.0 eV below the top of the S 3p valence bands, in very good agreement with values from valence-band x-ray photoemission.

cond-mat.str-el↗

arXiv2009

Non local theory of excitations applied to the Hubbard model

We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium matrix elements by requiring that they are consistent with those of the self-energy of the Green function. This arrows for a description of long-range intersite correlations with high resolution in momentum space. Numerical study for the half-filled Hubbard model on the simple cubic lattice demonstrates that the theory is applicable to the strong correlation regime as well as the intermediate regime of Coulomb interaction strength. Furthermore the results show that nonlocal excitations cause sub-bands in the strong Coulomb interaction regime due to strong antiferromagnetic correlations, decrease the quasi-particle peak on the Fermi level with increasing Coulomb interaction, and shift the critical Coulomb interaction Uc2 for the divergence of effective mass towards higher energies at least by a factor of two as compared with that in the single-site approximation.

cond-mat.str-el↗

arXiv2009

Correlation-induced corrections to the band structure of boron nitride: a wave-function-based approach

We present a systematic study of the correlation-induced corrections to the electronic band structure of zinc-blende BN. Our investigation employs an ab initio wave-function-based local Hamiltonian formalism which offers a rigorous approach to the calculation of the polarization and local charge redistribution effects around an extra electron or hole placed into the conduction or valence bands of semiconducting and insulating materials. Moreover, electron correlations beyond relaxation and polarization can be readily incorporated. The electron correlation treatment is performed on finite clusters. In conducting our study, we make use of localized Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations. The on-site and nearest-neighbor charge relaxation bring corrections of several eV to the Hartree-Fock band gap. Additional corrections are caused by long-range polarization effects. In contrast, the dispersion of the Hartree-Fock bands is marginally affected by electron correlations. Our final result for the fundamental gap of zinc-blende BN compares well with that derived from soft x-ray experiments at the B and N K-edges.

cond-mat.str-el↗

arXiv2009

Field dependent mass enhancement in Pr_{1-x}La_xOs_4Sb_12 from aspherical Coulomb scattering

The scattering of conduction electrons by crystalline electric field (CEF) excitations may enhance their effective quasiparticle mass similar to scattering from phonons. A wellknown example is Pr metal where the isotropic exchange scattering from inelastic singlet-singlet excitations causes the mass enhancement. An analogous mechanism may be at work in the skutterudite compounds Pr_{1-x}La_xOs_4Sb_12 where close to x=1 the compound develops heavy quasiparticles with a large linear specific heat coefficient. There the low lying CEF states are singlet ground state and a triplet at 8 K. Due to the tetrahedral CEF the main scattering mechanism must be the aspherical Coulomb scattering. We derive the expression for mass enhancement in this model including also the case of dispersive excitations. We show that for small to moderate dispersion there is a strongly field dependent mass enhancement due to the field induced triplet splitting. It is suggested that this effect may be seen in Pr_{1-x}La_xOs_4Sb_12 with suitably large x when the dispersion is small.

cond-mat.str-el↗

arXiv2009

Correlated electrons in Fe-As compounds: a quantum chemical perspective

State-of-the-art quantum chemical methods are applied to the study of the multiorbital correlated electronic structure of a Fe-As compound, the recently discovered LiFeAs. Our calculations predict a high-spin, S=2, ground-state configuration for the Fe ions, which shows that the on-site Coulomb interactions are substantial. Also, orbital degeneracy in the (xz,yz) sector and a three-quarter filling of these levels suggest the presence of strong fluctuations and are compatible with a low metallic conductivity in the normal state. The lowest electron-removal states have As 4p character, in analogy to the ligand hole states in p-type cuprate superconductors.

cond-mat.str-el↗

arXiv2009

A quantum liquid with deconfined fractional excitations in three dimensions

Excitations which carry "fractional" quantum numbers are known to exist in one dimension in polyacetylene, and in two dimensions, in the fractional quantum Hall effect. Fractional excitations have also been invoked to explain the breakdown of the conventional theory of metals in a wide range of three-dimensional materials. However the existence of fractional excitations in three dimensions remains highly controversial. In this Letter we report direct numerical evidence for the existence of a quantum liquid phase supporting fractional excitations in a concrete, three-dimensional microscopic model - the quantum dimer model on a diamond lattice. We demonstrate explicitly that the energy cost of separating fractional monomer excitations vanishes in this liquid phase, and that its energy spectrum matches that of the Coulomb phase in (3+1) dimensional quantum electrodynamics.

cond-mat.str-el↗

arXiv2008

Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods

A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co and O orbitals, are treated by multireference techniques. The use of effective parameters like the Hubbard U and interorbital U', J terms and the problems associated with their explicit calculation are avoided with this approach. We provide new insight into the spin-state transition at about 90 K and the nature of charge carriers in the doped material. Our results indicate the formation of a t4e2 high-spin state in LaCoO3 for T>90 K. Additionally, we explain the paramagnetic phase in the low-temperature lightly doped compound through the formation of Zhang-Rice-like O hole states and ferromagnetic clusters.

cond-mat.str-el↗

arXiv2008

Feedback spin resonance in superconducting CeCu$_2$Si$_2$ and CeCoIn$_5$

We show that the recently observed spin resonance modes in heavy-fermion superconductors CeCoIn$_5$ and CeCu$_2$Si$_2$ are magnetic excitons originating from superconducting quasiparticles. The wave vector ${\bf Q}$ of the resonance state leads to a powerful criterion for the symmetry and node positions of the unconventional gap function. The detailed analysis of the superconducting feedback on magnetic excitations reveals that the symmetry of the superconducting gap corresponds to a singlet $d_{x^2-y^2}$ state symmetry in both compounds. In particular this resolves the long-standing ambiguity of the gap symmetry in CeCoIn$_5$. We demonstrate that in both superconductors the resonance peak shows a significant dispersion away from ${\bf Q}$ that should be observed experimentally. Our results suggest a unifying nature of the resonance peaks in the two heavy-fermion superconductors and in layered cuprates.

cond-mat.supr-con↗

arXiv2008

Kinetic ferromagnetism on a kagome lattice

We study strongly correlated electrons on a kagome lattice at 1/6 and 1/3 filling. They are described by an extended Hubbard Hamiltonian. We are concerned with the limit |t|<<V<<U with hopping amplitude t, nearest-neighbor repulsion V and on-site repulsion U. We derive an effective Hamiltonian and show, with the help of the Perron-Frobenius theorem, that the system is ferromagnetic at low temperatures. The robustness of ferromagnetism is discussed and extensions to other lattices are indicated.

cond-mat.str-el↗

arXiv2008

Fermiology of Cuprates from First Principles: From Small Pockets to the Luttinger Fermi surface

Fermiology, the shape and size of the Fermi surface, underpins the low-temperature physical properties of a metal. Recent investigations of the Fermi surface of high-Tc superconductors, however, show a most unusual behavior: upon addition of carriers, ``Fermi'' pockets appear around nodal (hole doping) and antinodal (electron doping) regions of the Brillouin zone in the ``pseudogap'' state. With progressive doping, p, these evolve into well-defined Fermi surfaces around optimal doping (p_opt), with no pseudogap. Correspondingly, various physical responses, including d-wave superconductivity, evolve from highly anomalous, up to p_opt, to more conventional beyond. Describing this evolution holds the key to understanding high-temperature superconductivity. Here, we present ab initio quantum chemical results for cuprates, providing a quantitative description of the evolution of the Fermi surface with doping. Our results constitute an ab initio justification for several, hitherto proposed semiphenomenological theories, offering an unified basis for understanding of various, unusual physical responses of doped cuprates.

cond-mat.str-el↗

arXiv2007

Charge degrees in the quarter-filled checkerboard lattice

For a systematic study of charge degrees of freedom in lattices with geometric frustration, we consider spinless fermions on the checkerboard lattice with nearest-neighbor hopping $t$ and nearest-neighbor repulsion $V$ at quarter-filling. An effective Hamiltonian for the limit $|t|\ll V$ is given to lowest non-vanishing order by the ring exchange ($\sim t^{3}/V^{2}$). We show that the system can equivalently be described by hard-core bosons and map the model to a confining U(1) lattice gauge theory.

cond-mat.str-el↗

arXiv2007

Strings in strongly correlated electron systems

It is shown that strongly correlated electrons on frustrated lattices like pyrochlore, checkerboard or kagome lattice can lead to the appearance of closed and open strings. They are resulting from nonlocal subsidiary conditions which propagating strongly correlated electrons require. The dynamics of the strings is discussed and a number of their properties are pointed out. Some of them are reminiscent of particle physics.

cond-mat.str-el↗

arXiv2007

Ab initio wavefunction based methods for excited states in solids: correlation corrections to the band structure of ionic oxides

Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian approach and performed on finite fragments cut from the infinite solid. Localized Wannier functions and embedding potentials are obtained from prior periodic Hartree-Fock (HF) calculations. We investigate the role of various electron correlation effects in reducing the HF band gap and modifying the band widths. On-site and nearest-neighbor charge relaxation as well as long-range polarization effects are calculated. Whereas correlation effects are essential for computing accurate band gaps, we found that they produce smaller changes on the HF band widths, at least for this material. Surprisingly, a broadening effect is obtained for the O 2p valence bands. The ab initio data are in good agreement with the energy gap and band width derived from thermoreflectance and x-ray photoemission experiments. The results show that the wavefunction based approach applied here allows for well controlled approximations and a transparent identification of the microscopic processes which determine the electronic band structure.

cond-mat.mtrl-sci↗

arXiv2007

Fractionally charged excitations on frustrated lattices

Systems of strongly correlated fermions on certain geometrically frustrated lattices at particular filling factors support excitations with fractional charges $\pm e/2$. We calculate quantum mechanical ground states, low--lying excitations and spectral functions of finite lattices by means of numerical diagonalization. The ground state of the most thoroughfully studied case, the criss-crossed checkerboard lattice, is degenerate and shows long--range order. Static fractional charges are confined by a weak linear force, most probably leading to bound states of large spatial extent. Consequently, the quasi-particle weight is reduced, which reflects the internal dynamics of the fractionally charged excitations. By using an additional parameter, we fine--tune the system to a special point at which fractional charges are manifestly deconfined--the so--called Rokhsar--Kivelson point. For a deeper understanding of the low--energy physics of these models and for numerical advantages, several conserved quantum numbers are identified.

cond-mat.str-el↗

arXiv2007

Dynamic spin susceptibility of paramagnetic spinel LiV2O4

In an attempt to explain inelastic neutron scattering data for LiV2O4 the dynamical spin susceptibility χ(Q,w) at zero temperature is calculated. Starting point is a weak coupling approach based on the LDA bandstructure for that material. It is supplemented by a RPA treatment of local on-site interactions and contains an adjustable parameter. Due to the geometrically frustrated lattice structure the magnetic response is strongly enhanced in the vicinity of a nearly spherical surface in Q-space. We compare these results with recent low-temperature neutron scattering data. The measured spin relaxation rate Γis used to estimate the spin fluctuation contribution to the specific heat.

cond-mat.str-el↗

arXiv2007

Magnetic impurity in correlated electrons system

We study a magnetic impurity embedded in a correlated electron system using the density-matrix renormalization group method. The correlated electron system is described by the one-dimensional Hubbard model. At half filling, we confirm that the binding energy of the singlet bound state increases exponentially in the weak-coupling regime and decreases inversely proportional to the correlation in the strong-coupling regime. The spin-spin correlation shows an exponential decay with distance from the impurity site. The correlation length becomes smaller with increasing the correlation strength. We find discontinuous reduction of the binding energy and of spin-spin correlations with hole doping. The binding energy is reduced by hole doping; however, it remains of the same order of magnitude as for the half-filled case.

cond-mat.str-el↗

arXiv2007

Random Kondo Alloys

The interplay between the Kondo effect and disorder is studied. This is done by applying a matrix coherent potential approximation (CPA) and treating the Kondo interaction on a mean-field level. The resulting equations are shown to agree with those derived by the dynamical mean-field method (DMFT). By applying the formalism to a Bethe tree structure with infinite coordination the effect of diagonal and off-diagonal disorder are studied. Special attention is paid to the behavior of the Kondo- and the Fermi liquid temperature as function of disorder and concentration of the Kondo ions. The non monotonous dependence of these quantities is discussed.

cond-mat.str-el↗

arXiv2007

Theory of magnetic excitons in the heavy-fermion superconductor $UPd_{2}Al_{3}$

We analyze the influence of unconventional superconductivity on the magnetic excitations in the heavy fermion compound UPd$_2$Al$_3$. We show that it leads to the formation of a bound state at energies well below 2$Δ_0$ at the antiferromagnetic wave vector {\textbf Q}=$(0,0,π/c)$. Its signature is a resonance peak in the spectrum of magnetic excitations in good agreement with results from inelastic neutron scattering. Furthermore we investigate the influence of antiferromagnetic order on the formation of the resonance peak. We find that its intensity is enhanced due to intraband transitions induced by the reconstruction of Fermi surface sheets. We determine the dispersion of the resonance peak near {\textbf Q} and show that it is dominated by the magnetic exciton dispersion associated with local moments. We demonstrate by a microscopic calculation that UPd$_2$Al$_3$ is another example in which the unconventional nature of the superconducting order parameter can be probed by means of inelastic neutron scattering and determined unambiguously.

cond-mat.supr-con↗