Related papers: Ab initio calculations of the electronic structure…
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…
We present the results of first-principles calculations on two possible terminations of the (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals. Atomic structure and the electronic configurations were…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
In strongly correlated systems the strength of Coulomb interactions between electrons, relative to their kinetic energy, plays a central role in determining their emergent quantum mechanical phases. We perform resonant x-ray scattering on…
Radiation damage in high-temperature cuprate superconductors represents one of the main technological challenges for their deployment in harsh environments, such as fusion reactors and accelerator facilities. Their complex crystal structure…
We use transport and neutron-scattering measurements to show that a magnetic-field-induced transition from noncollinear to collinear spin arrangement in adjacent CuO_{2} planes of lightly electron-doped Pr_{1.3-x}La_{0.7}Ce_{x}CuO_{4}…
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…
We discuss the crystal, electronic, and magnetic structures of $\mathrm{La_{2-x}Sr_{x}CuO_{4}}$ (LSCO) for $x=0.0$ and $x=0.25$ employing 13 density functional approximations, representing the local, semi-local, and hybrid…
Based on first principles calculations, the electronic structure of CuTeO$_4$ is discussed in the context of superconducting cuprates. Despite some significant crystallographic differences, we find that CuTeO$_4$ is similar to these…
The phonon-mediated attractive interaction between carriers leads to the Cooper pair formation in conventional superconductors. Despite decades of research, the glue holding Cooper pairs in high-temperature superconducting cuprates is still…
The electric hyperfine interaction observable in atomic spectroscopy for O and Cu ions in various configurations is used to analyze the quadrupole splitting of O and Cu nuclear magnetic resonance (NMR) in La2-xSrxCuO4 and YBa2Cu3O6+y and 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…
High spin systems, like those that incorporate rare-earth $4f$ elements (REEs), are increasingly relevant in many fields. Although research in such systems is sparse, the large Hilbert spaces they occupy are promising for many applications.…
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously…
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…
We report on atomic-scale visualization of the structure of infinite-layer cuprate SrCuO2 thin films grown on Nb-doped SrTiO3 substrates by molecular beam epitaxy. In-situ scanning tunneling microscopy study reveals stoichiometric copper…
In complex transition metal oxide heterostructures of physically dissimilar perovskite compounds, interface phenomena can lead to novel physical properties not observed in either of their constituents. This remarkable feature opens new…
Nuclei around $N\approx Z\approx 40$ are strongly deformed and exhibit coexistence of shapes. These phenomena have challenged nuclear models. Here we perform ab initio coupled-cluster computations of low-lying collective states and…
The notion of strong electronic correlations arose in the context of $d$-metal oxides such as NiO but can be exemplified on systems as simple as the H$_2$ molecule. Here we shed light on correlation effects on B$_6^{2-}$ clusters as found…
High-$T_c$ cuprates like $La_{2-x}Sr_{x}CuO_{4}$ and $YBa_{2-x}Cu_{3}O_{6+x}$ are considered as a system of the electron and hole polar pseudo-Jahn-Teller $CuO_{4}$ centers $[{CuO}_{4}^{7-}]_{JT}$ and $[CuO_{4}^{5-}]_{JT}$, respectively, or…