Electron-hole asymmetry of quantum collective excitations in high-TcT_c copper oxides

We carry out a systematic study of collective spin- and charge excitations for the canonical single-band Hubbard, $t$-$J$-$U$, and $t$-$J$ models of high-temperature copper-oxide superconductors, both on electron- and hole-doped side of the phase diagram. Recently developed variational wave function approach, combined with the expansion in inverse number of fermionic flavors, is employed. All three models exhibit a substantial electron-hole asymmetry of magnetic excitations, with a robust paramagnon emerging for hole-doping, in agreement with available resonant inelastic $x$-ray scattering data for the cuprates. The $t$-$J$ model yields additional high-energy peak in the magnetic spectrum that is not unambiguously identified in spectroscopy. For all considered Hamiltonians, the dynamical charge susceptibility contains a coherent mode for both hole- and electron doping, with overall bandwidth renormalization controlled by the on-site Coulomb repulsion. Away from the strong-coupling limit, the antiferromagnetic ordering tendency is more pronounced on electron-doped side of the phase diagram

Origin of longitudinal spin excitations in iron-pnictide parent compounds

We investigate longitudinal spin excitations (LSEs) as a probe of microscopic origin of magnetic ordering in parent pnictides BaFe2As2 and NaFeAs. Currently adopted interpretation of LSEs as bottom of particle-hole continuum points unambiguously toward itinerant-electron magnetism, but is difficult to reconcile with available optical measurements. We study the possibility that the LSEs originate from multi-magnon processes which are not energetically constrained by optical spectroscopy and do not sharply distinguish between local-moment and itinerant scenarios. Two mechanisms, capable of enhancing multi-magnon continuum to the level indicated by neutron scattering experiments, are proposed. The first emphasizes itinerant electrons and is based on electronic transitions between magnetically split bands, while the other relies on purely spin fluctuations close to a magnetic quantum phase transition. Electronic excitations enhance multi-magnon contribution to LSEs for small Fermi surface taking part in the SDW instability, but are insufficient to account for measured intensities. The correct order of LSEs, on the other hand, can be reproduced by the spin fluctuation mechanism for a reasonable set of parameters

Toward complementary characterization of the chemical bond

A precise discussion of a single bond requires consideration of two-particle wave function for the particles involved. Here we define and determine rigorously the intrinsic covalency and connected characteristics of the canonical example of the H2 molecule. This is achieved by starting from an analytic form for the two-particle wave function for electrons forming the bond, in which we single out the atomic contribution (atomicity) in an unequivocal manner. The presence of the atomicity and ionicity factors complements the existing attributes of the bond. In this way, a gradual evolution of the molecular state to its two-atom correspondent is traced systematically with increasing interatomic distance. In effect, a direct relation to the onset of incipient Mott-Hubbard atomicity (Mottness) to the intrinsic covalency and ionicity is established. This goal is achieved formally by combining the single-particle wave function readjustment in the entangled state with a simultaneous determination of two-particle states in the particle (second quantization) representation

Many-particle covalency, ionicity, and atomicity revisited for a few simple example molecules

We analyze two-particle binding factors of $H_{2}$, $LiH$, and $HEH^{+}$ molecules/ions with the help of our original exact diagonalization ab initio approach. The interelectronic correlations are taken into account rigorously within the second quantization scheme for restricted basis of renormalized single-particle wave functions, i.e., with their size readjusted in the correlated state. This allows us to determine the many-particle covalency and ionicity factors in a natural and intuitive manner in terms of the microscopic single-particle and interaction parameters, also determined within our method. We discuss the limitations of those basic characteristics and introduce the concept of atomicity, corresponding to the Mott and Hubbard criterion concerning localization threshold in many-particle systems. This addition introduces an atomic ingredient into the electron states and thus removes a spurious behavior of covalency with the increasing interatomic distance, as well as provides a more complete physical interpretation of bonding

Universal collective modes from strong electronic correlations: Modified 1/Nf1/\mathcal{N}_f theory with application to high-TcT_c cuprates

A nonzero-temperature technique for strongly correlated electron lattice systems, combining elements of both variational wave function (VWF) approach and expansion in the inverse number of fermionic flavors ($1/\mathcal{N}_f$), is developed. The departure point, VWF method, goes beyond the renormalized mean-field theory and provides semi-quantitative description of principal equilibrium properties of high-$T_c$ superconducting cuprates. The developed here scheme of VWF+$1/\mathcal{N}_f$, in the leading order provides dynamical spin and charge responses around the VWF solution, generalizing the weak-coupling spin-fluctuation theory to the regime of strong correlations. Thermodynamic corrections to the correlated saddle-point state arise systematically at consecutive orders. Explicitly, VWF+$1/\mathcal{N}_f$ is applied to evaluate dynamical response functions for the hole-doped Hubbard model and compared with available determinant quantum-Monte-Carlo data, yielding a good overall agreement in the regime of coherent collective-mode dynamics. The emergence of well-defined spin and charge excitations from the incoherent continua is explicitly demonstrated and a non-monotonic dependence of the charge-excitation energy on the interaction magnitude is found. The charge-mode energy saturates slowly when approaching the strong-coupling limit, which calls for a reevaluation of the $t$-$J$-model approach to the charge dynamics in favor of more general $t$-$J$-$U$ and $t$-$J$-$U$-$V$ models. The results are also related to recent inelastic resonant $X$-ray and neutron scattering experiments for the high-$T_c$ cuprates

Tuning topological superconductivity within the tt-JJ-UU model of twisted bilayer cuprates

We carry out a theoretical study of unconventional superconductivity in twisted bilayer cuprates as a function of electron density and layer twist angle. The bilayer $t$-$J$-$U$ model is employed and analyzed within the framework of a generalized variational wave function approach in the statistically-consistent Gutzwiller formulation. The constructed phase diagram encompasses both gapless $d$-wave state (reflecting the pairing symmetry of untwisted copper-oxides) and gapped $d+\mathrm{e}^{i\varphi}d$ phase that breaks spontaneously time-reversal-symmetry (TRS) and is characterized by nontrivial Chern number. We find that $d+\mathrm{e}^{i\varphi}d$ state occupies a non-convex butterfly-shaped region in the doping vs. twist-angle plane, and demonstrate the presence of previously unreported reentrant TRS-breaking phase on the underdoped side of the phase diagram. This circumstance supports the emergence of topological superconductivity for fine-tuned twist angles away from $45^\circ$. Our analysis of the microscopically derived Landau free energy functional points toward sensitivity of the superconducting order parameter to small perturbations close to the topological state boundary

Strain-induced Aharonov-Bohm effect at nanoscale and ground state of a carbon nanotube with zigzag edges

Magnetic flux piercing a carbon nanotube induce periodic gap oscillations which represent the Aharonov-Bohm effect at nanoscale. Here we point out, by analyzing numerically the anisotropic Hubbard model on a honeycomb lattice, that similar oscillations should be observable when uniaxial strain is applied to a nanotube. In both cases, a vector potential (magnetic- or strain-induced) may affect the measurable quantities at zero field. The analysis, carried out within the Gutzwiller Approximation, shows that for small semiconducting nanotube with zigzag edges and realistic value of the Hubbard repulsion (U/t$_{0}$ = 1.6, with t$_{0}$ = 2.5 eV being the equilibrium hopping integral) energy gap can be reduced by a factor of more than 100 due to the strain

High Temperature Superconductivity with Strong Correlations and Disorder: Possible Relevance to Cu-doped Apatite

We examine the properties of topological strongly correlated superconductor with bond disorder on triangular lattice and demonstrate that our theoretical ($t$-$J$-$U$) model exhibits some unique features of the Cu-doped apatite $\mathrm{Pb_{10-\mathit{x}}Cu_\mathit{x}(PO_4)_{6}O}$. Namely, the paired state appears only for carrier concentration $0.8 \lesssim x < 1$ and is followed by a close-by phase separation into the superconducting and Mott insulating parts. Furthermore, a moderate amount of the bond disorder ($\Delta t / t \lesssim 20 \%$) does not alter essentially the topology with robust Chern number $C=2$ which diminishes beyond that limit. A room-temperature superconductivity is attainable only for the exchange to hopping ratio $J/|t| \ge 1$ if one takes the bare bandwidth suggested by current DFT calculations. The admixture of $s$-wave pairing component is induced by the disorder. The results have been obtained within statistically consistent variational approximation (SGA)