相关论文: Cuprates, Manganites, and Cobaltites: Multielectro…

We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…

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…

Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional…

The interface electronic structure of correlated LaTiO$_3$/SrTiO$_3$ superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory (DFT) with dynamical…

A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…

The recently discovered cuprate superconductor Ba$_2$CuO$_{3+\delta}$ exhibits a high $T_c\simeq73$K at $\delta\simeq0.2$. The polycrystal grown under high pressure has a structure similar to La$_2$CuO$_4$, but with dramatically different…

Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…

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…

The dynamical mean-field theory together with the non-crossing approximation is used to set up a novel scheme to study the electronic structure of strongly correlated electron systems. The non-interacting band structure is obtained from a…

In the present work we report the band structure calculations for the high temperature superconductor Nd$_{2-x}$Ce$_x$CuO$_4$ in the regime of strong electronic correlations within an LDA+GTB method, which combines the local density…

While the traditional local-density approximation (LDA) cannot describe Mott insulators, {\it ab-initio} determination of the Hubbard $U$, for example, limits LDA-plus dynamical mean field theory (DMFT) approaches. Here, we attempt to…

Cuprate superconductors have attracted extensive attention due to high critical temperatures. Conventional cuprates typically contain perfect CuO$_2$ planes which are considered as a key factor to superconductivity since the…

For the recently discovered cuprate superconductor $\mathrm{Ba_{2}CuO_{3+\delta}}$, we propose a lattice structure which resembles the model considered by Lieb to represent the vastly oxygen-deficient material. We first investigate the…

Realistic electronic-structure calculations for correlated Mott insulators are notoriously hard. Here we present an ab initio multiconfiguration scheme that adequately describes strong correlation effects involving Cu 3d and O 2p electrons…

LK-99, with chemical formula Pb$_{10-x}$Cu$_x$(PO4)$_6$O, was recently reported to be a room-temperature superconductor. While this claim has met with little support in a flurry of ensuing work, a variety of calculations (mostly based on…

Theoretical ideas and experimental results concerning high temperature superconductors are reviewed. Special emphasis is given to calculations carried out with the help of computers applied to models of strongly correlated electrons…

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…

We have performed the photoemission and inverse photoemission experiments to elucidate the origin of Mott insulating states in A-site ordered perovskite CaCu$_3$Ti$_4$O$_{12}$ (CCTO). Experimental results have revealed that Cu 3$d$-O 2$p$…

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…

One important yet exceedingly rare property of the cuprate high-temperature superconductors is the presence of a single correlated $d$ band in the low-energy spectrum, leading to the one-band Hubbard model as the minimal description. In…