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Register a new userCuprates, Manganites, and Cobaltites: Multielectron Approach to the Band Structure
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High-$T_c$ superconductors with CuO$_2$ layers, manganites La$_{1-x}$Sr$_x$MnO$_3$, and cobaltites LaCoO$_3$ present several mysteries in their physical properties. Most of them are believed to come from the strongly-correlated nature of these materials. From the theoretical viewpoint, there are many hidden rocks in making the consistent description of the band structure and low-energy physics starting from the Fermi-liquid approach. Here we discuss the alternative method -- multielectron approach to the electronic structure calculations for the Mott insulators -- called LDA+GTB (local density approximation + generalized tight-binding) method. Its origin is a straightforward generalization of the Hubbard perturbation theory in the atomic limit and the multiband $p-d$ Hamiltonian with the parameters calculated within LDA. We briefly discuss the method and focus on its applications to cuprates, manganites, and cobaltites.
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Atomic repulsion $U_d$ on the Cu site in high T$_c$ cuprates is large but, surprisingly, some important properties are consistent with moderate couplings. The time dependent perturbation theory with slave particles is therefore formulated in the $U_dtoinfty$ limit for the metallic phase in the physically relevant regime of the three-band Emery model. The basic theory possesses the local gauge invariance asymptotically but its convergence is fast when the average occupation of the Cu-site is small. The leading orders exhibit the band narrowing and the dynamic Cu/O$_2$ charge transfer disorder. The effective local repulsion between particles on oxygen sites is shown to be moderate in the physical regime under consideration. It enhances the coherent incommensurate SDW correlations. The latter compete with the Cu/O$_2$ charge transfer disorder, in agreement with basic observations in high T$_c$ cuprates.
Cuprate superconductors host a multitude of low-energy optical phonons. Using time- and angle-resolved photoemission spectroscopy, we study coherent phonons in Bi$_{2}$Sr$_{2}$Ca$_{0.92}$Y$_{0.08}$Cu$_{2}$O$_{8+delta}$. Sub-meV modulations of the electronic band structure are observed at frequencies of $3.94pm 0.01$ and $5.59pm 0.06$ THz. For the dominant mode at 3.94 THz, the amplitude of the band energy oscillation weakly increases as a function of momentum away from the node. Theoretical calculations allow identifying the observed modes as CuO$_{2}$-derived $A_{1g}$ phonons. The Bi- and Sr-derived $A_{1g}$ modes which dominate Raman spectra in the relevant frequency range are absent in our measurements. This highlights the mode-selectivity for phonons coupled to the near-Fermi-level electrons, which originate from CuO$_{2}$ planes and dictate thermodynamic properties.
FeSe is classed as a Hunds metal, with a multiplicity of $d$ bands near the Fermi level. Correlations in Hunds metals mostly originate from the exchange parameter emph{J}, which can drive a strong orbital selectivity in the correlations. The Fe-chalcogens are the most strongly correlated of the Fe-based superconductors, with $d_{xy}$ the most correlated orbital. Yet little is understood whether and how such correlations directly affect the superconducting instability in Hunds systems. By applying a recently developed high-fidelity emph{ab initio} theory, we show explicitly the connections between correlations in $d_{xy}$ and the superconducting critical temperature $T_{c}$. Starting from the emph{ab initio} results as a reference, we consider various kinds of excursions in parameter space around the reference to determine what controls $T_{c}$. We show small excursions in $J$ can cause colossal changes in $T_{c}$. Additionally we consider changes in hopping by varying the Fe-Se bond length in bulk, in the free standing monolayer M-FeSe, and M-FeSe on a SrTiO$_{3}$ substrate (M-FeSe/STO). The twin conditions of proximity of the $d_{xy}$ state to the Fermi energy, and the strength of $J$ emerge as the primary criteria for incoherent spectral response and enhanced single- and two-particle scattering that in turn controls $T_{c}$. Using constrained RPA, we show further that FeSe in monolayer form (M-FeSe) provides a natural mechanism to enhance $J$. We explain why M-FeSe/STO has a high $T_{c}$, whereas M-FeSe in isolation should not. Our study opens a paradigm for a unified understanding what controls $T_{c}$ in bulk, layers, and interfaces of Hunds metals by hole pocket and electron screening cloud engineering.
We develop a novel self-consistent approach for studying the angle resolved photoemission spectra (ARPES) of a hole in the t-J-Holstein model giving perfect agreement with numerically exact Diagrammatic Monte Carlo data at zero temperature for all regimes of electron-phonon coupling. Generalizing the approach to finite temperatures we find that the anomalous temperature dependence of the ARPES in undoped cuprates is explained by cooperative interplay of coupling of the hole to magnetic fluctuations and strong electron-phonon interaction.
The issues of single particle coherence and its interplay with singlet pairing are studied within the slave boson gauge theory of a doped Mott insulator. Prior work by one of us (T. Senthil, arXiv:0804.1555) showed that the coherence scale below which Landau quasiparticles emerge is parametrically lower than that identified in the slave boson mean field theory. Here we study the resulting new non-fermi liquid intermediate temperature regime characterized by a single particle scattering rate that is linear in temperature ($T$). In the presence of a d-wave pair amplitude this leads to a pseudogap state with $T$ dependent Fermi arcs near the nodal direction. Implications for understanding the cuprates are discussed.
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