The multielectron LDA+GTB approach has been developed to calculate electronic structure of strongly correlated cuprates. At low energies the effective Hamiltonian of the $t - t - t - {t_ bot } - {J^ * } - {J_ bot }$-model has been derived with parame
ters coming from the ab initio calculation for LSCO. The electronic structure of LSCO has been calculated self-consistently with the short-range antiferromagnetic order for various doping level. Two Lifshitz-type quantum phase transitions with Fermi surface topology changes have been found at dopings $x_{c1}=0.15$ and $x_{c2}=0.24$. Its effect on normal and superconducting properties has been calculated. The interatomic exchange parameter and its pressure dependence has been calculated within LDA+GTB scheme. The magnetic mechanisms of d-wave pairing induced by static and dynamical spin correlations are discussed. Simultaneous treatment of magnetic and phonon pairing results in the conclusion that both contributions are of the same order. For two layer cuprates like YBCO the interlayer hopping and exchange effects on the electronic structure and doping dependence of $T_c$ is discussed as well as the Coulomb interaction induced mechanism of pairing.
In many cases the standard perturbation approach appears to be too simple to describe precisely the angle resolved photoemission spectrum of strongly correlated electron system. In particular, to describe the momentum asymmetry observed in photoemiss
ion spectra of high-Tc cuprates a phenomenological approach based on extremely correlated Fermi-liquid model has been recently introduced. In this paper we analyze the general structure of the Green function of quasiparticles in strongly correlated electron systems and stress that it is defined not only by the self-energy of Hubbard quasiparticles but also by a strength operator. We show that the later leads to an additional odd momentum contribution to the spectral function and alone can explain the observed asymmetry. So, the asymmetry of the ARPES spectra can be a measure of the strength of electron correlations in materials.
We study the doping evolution of the electronic structure in the normal phase of high-$T_c$ cuprates. Electronic structure and Fermi surface of cuprates with single CuO$_2$ layer in the unit cell like La$_{2-x}$Sr$_x$CuO$_4$ have been calculated by t
he LDA+GTB method in the regime of strong electron correlations (SEC) and compared to ARPES and quantum oscillations data. We have found two critical concentrations, $x_{c1}$ and $x_{c2}$, where the Fermi surface topology changes. Following I.M. Lifshitz ideas of the quantum phase transitions (QPT) of the 2.5-order we discuss the concentration dependence of the low temperature thermodynamics. The behavior of the electronic specific heat $delta(C/T) sim (x - x_c)^{1/2}$ is similar to the Loram and Cooper experimental data in the vicinity of $x_{c1} approx 0.15$.
Several experimental and theoretical studies indicate the existence of a critical point separating the underdoped and overdoped regions of the high-T_c cuprates phase diagram. There are at least two distinct proposals on the critical concentration an
d its physical origin. First one is associated with the pseudogap formation for p<p*, with p~0.2. Another one relies on the Hall effect measurements and suggests that the critical point and the quantum phase transition (QPT) take place at optimal doping, p_{opt}~0.16. Here we have performed a precise density of states calculation and found that there are two QPTs and the corresponding critical concentrations associated with the change of the Fermi surface topology upon doping.
Strong electron correlations are responsible both for the insulator ground state of undoped La$_2$CuO$_4$ and strong antiferromagnetic coupling $J$ between neighbouring spins. We consider magnetic mechanism of superconducting pairing in the effective
low energy $t - t - t - J^*$ model with all parameters calculated {it ab initio}. Interaction of strongly correlated electrons with different phonon modes is also incorporated. In a BCS type theory the $d_{x^2 - y^2}$ gap is given by a sum of magnetic and phonon contributions. The phonon coupling parameter $lambda = f(x)G$, where $G$ is a combination of bare electron-phonon couplings for all modes and the function $f$ depends on the hole concentration $x$ due to strong electron correlations. The main contribution to the only fitting parameter $G$ is determined by a competition of the breathing and buckling modes. Fitting the parameter $G$ from the isotope effect we obtain that magnetic and phonon contributions to the critical temperature $T_c $ work together and are of the same order of magnitude.
A novel hybrid scheme is proposed. The {it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic struct
ure within multiband Hubbard model is calculated by the Generalized Tight-Binding (GTB) method, that combines the exact diagonalization of the model Hamiltonian for a small cluster (unit cell) with perturbation treatment of the intercluster hopping and interactions. For undoped La$_2$CuO$_4$ and Nd$_2$CuO$_4$ this scheme results in charge transfer insulators with correct values of gaps and dispersions of bands in agreement to the ARPES data.
