Related papers: Electronic structure of pristine and Ni-substitute…
New theoretical and experimental investigation of the occupied and unoccupied local electronic density of states (DOS) are reported for alpha-Li3N. Band structure and density functional theory calculations confirm the absence of covalent…
The electronic band structures of the LaOFeP superconductor have been calculated theoretically by the first principles method and measured experimentally by electron energy loss spectroscopy. The calculations indicate that the Fe atom in…
We present results of ab-initio calculations of the electronic band structure, lattice dynamical properties, and elastic constants of LaOFeAs, the parent compound of the recently discovered superconducting iron-oxypnictide (LaO1-xFxFeAs).…
In pursuit of creating cuprate-like electronic and orbital structures, artificial heterostructures based on LaNiO$_3$ have inspired a wealth of exciting experimental and theoretical results. However, to date there is a very limited…
Accurate decomposition of the mixed Mn oxidation states is highly important for characterizing the electronic structures, charge transfer, and redox centers for electronic, electrocatalytic, and energy storage materials that contain Mn.…
The theoretical description of photoemission spectra of transition metals was greatly improved recently by accounting for the correlations between the d electrons within the local spin density approximation (LSDA) plus dynamical mean field…
The study of zinc oxide, within the homogeneous electron gas approximation, results in overhybridization of zinc $3d$ shell with oxygen $2p$ shell, a problem shown for most transition metal chalcogenides. This problem can be partially…
While ultra-thin layers of the LaNiO$_3$ film exhibit a remarkable metal-insulator transition as the film thickness becomes smaller than a few unit cell (u.c.), the formation of oxygen vacancies and their effects on the correlated…
Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$, coherently matched to a SrTiO$_3$ square substrate…
Interfacial charge transfer in oxide heterostructures gives rise to a rich variety of electronic and magnetic phenomena. Designing heterostructures where one of the thin-film components exhibits a metal-insulator transition opens a…
Materials with strong electronic correlations host remarkable -- and technologically relevant -- phenomena such as magnetism, superconductivity and metal-insulator transitions. Harnessing and controlling these effects is a major challenge,…
Reduced dimensionality and strong electronic correlations, which are among the most important ingredients for cupratelike high-Tc superconductivity, characterize also the physics of nickelate-based heterostructures. Starting from the…
The room temperature (300 K) electronic structure of pulsed laser deposited LaNi_{x}V_{1-x}O_{3} thin films have been demonstrated. The substitution of early-transition metal (TM) V in LaVO_{3} thin films with late-TM Ni leads to the…
The energy positions of frontier orbitals in organic electronic materials are often studied experimentally by (inverse) photoemission spectroscopy and theoretically within density functional theory. However, standard exchange-correlation…
Measurements of the structure of hexagonal RMnO3 (R=rare earths (Ho) and Y) for temperatures significantly above the ferroelectric transition temperature (TFE) were conducted to determine the nature of the transition. The local and long…
We investigate the electron-energy loss spectrum of one-dimensional undoped CuO$_{3}$ chains within an extended multi-band Hubbard model and an extended one-band Hubbard model, using the standard Lanczos algorithm. Short-range intersite…
We present a combined theoretical and experimental study of the electronic structure and equation of state (EOS) of crystalline PdN2. The compound forms above 58 GPa in the pyrite structure and is metastable down to 11 GPa. We show that the…
We investigated the electronic structure of multiferroic hexagonal RMnO3 (R = Gd, Tb, Dy, and Ho) thin films using both optical spectroscopy and first-principles calculations. Using artificially stabilized hexagonal RMnO3, we extended the…
First-principle FLAPW-GGA band structure calculations are employed to obtain the structural, electronic properties and chemical bonding picture for two related layered phases, namely, quaternary oxyarsenides LaZnAsO and YZnAsO. These…
Comparison is made of the electronic structure of the little-studied layered transition metal oxide LiNbO$_2$ with that of Na$_x$CoO$_2$, which has attracted tremendous interest since superconductivity was discovered in its hydrate.…