Related papers: On the electronic structure of CaCuO2 and SrCuO2
Scanning tunneling spectroscopy studies on Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ suggest the presence of electronic inhomogeneity with a large spatial variation in gap size. Andersen {\it et al} have modelled this variation by assuming a…
Recently, A. V. Boris and colleagues claimed to deduce a decrease of intraband spectral weight (SW), and a transfer of SW from intraband to inter-band frequencies, when optimally-doped or slightly underdoped cuprates become superconducting…
Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the…
With wavefunction-based electronic-structure calculations we determine the Cu d-d excitation energies in quasi-one-dimensional spin-chain and ladder copper oxides. A complete set of local excitations has been calculated for cuprates with…
The electronic structure of spinel-type Cu_(1-x)Ni_xRh_2S_4 (x = 0.0, 0.1, 0.3, 0.5, 1.0) and CuRh_2Se_4 compounds has been studied by means of X-ray photoelectron and fluorescent spectroscopy. Cu L_3, Ni L_3, S L_(2,3) and Se M_(2,3) X-ray…
We report a detailed ab initio study of two superlattice heterostructures, one component of which is a unit cell of CuPt ordered InSb_(0.5)As_(0.5). This alloy part of the heterostructures is a topological semimetal. The other component of…
In this comment we point out several misleading conclusions reached by Rodriguez et al. [PRL 84, 3903 (2000) and cond-mat/0003201] about the details of the band structure in SrB_6 and their role in interpreting the high-temperature weak…
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…
Removing electrons from the CuO2 plane of cuprates alters the electronic correlations sufficiently to produce high-temperature superconductivity. Associated with these changes are spectral weight transfers from the high energy states of the…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
We perform infrared conductivity measurements on a series of CaCuO$_2$/SrTiO$_3$ heterostructures made by the insulating cuprate CaCuO$_2$ (CCO) and the insulating perovkite SrTiO$_3$ (STO). We estimate the carrier density of various…
The {\em around-mean-field} LSDA+U correlated band theory is applied to investigate the electronic and magnetic structure of $fcc$-Pu-Am alloys. Despite a lattice expansion caused by the Am atoms, neither tendency to 5$f$ localization nor…
The electronic structure in alkaline earth AeO (Ae = Be, Mg, Ca, Sr, Ba) and post-transition metal oxides MeO (Me = Zn, Cd, Hg) is probed with oxygen K-edge X-ray absorption and emission spectroscopy. The experimental data is compared with…
While non-nitride III-V semiconductors typically have a zincblende structure, they may also form wurtzite crystals under pressure or when grown as nanowhiskers. This makes electronic structure calculation difficult since the band structures…
This paper presents two first-principles calculations on the lattice- and electronic- structures of a small-diameter infinite and truncated ZnO nanowire. The two calculations show excellent agreement with each other. For the small diameter…
Electronic structure calculations are presented for the well-known CuGeO3 and the recently discovered isostructural CuSiO3 compounds. The magnitude of the dispersion in chain direction is considerably smaller for CuSiO3, whereas the main…
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…
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…
The formation of (TiO2)x(Cu2O)y solid-solutions are investigated using a global optimization evolutionary algorithm. First-principles calculations based on density functional theory are then used to gain insight into the electronic…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…