Related papers: Electronic structure of pristine and Ni-substitute…
The polarization dependence of the near edge x-ray absorption spectroscopy (XANES) is an element specific probe to the real-space distribution of the density of unoccupied states in solid-state materials. In this paper, we present Fe and As…
We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO2,ZrO2, and WO3. We are particularly concerned with assessing the performance of hybrid functionals…
Dimensionality control in the LaNiO3 (LNO) heterostructure has attracted attention due to its two-dimensional (2D) electronic structure was predicted to have an orbital ordered insulating ground state, analogous to that of the parent…
Electronic structures for the conduction bands of both hexagonal and orthorhombic LuFeO3 thin films have been measured using x-ray absorption spectroscopy at oxygen K (O K) edge. Dramatic differences in both the spectra shape and the linear…
The demonstration of superconductivity in nickelate analogues of high $T_c$ cuprates provides new perspectives on the physics of correlated electron materials. The degree to which the nickelate electronic structure is similar to that of…
Oxide heterostructures are of great interest both for fundamental and applicative reasons. In particular the two-dimensional electron gas at the LaAlO$_3$/SrTiO$_3$ or LaTiO$_3$/SrTiO$_3$ interfaces displays many different physical…
Orthorhombic GdFeO$_3$ has attracted considerable attention in recent years because its magnetic structure is similar to that in the well-known BiFeO$_3$ material. We investigate electronic structure, magnetism, and optical properties of…
We have investigated the electronic structure of the transition metal oxide Ca3Ru2O7 within density functional theory using the generalized gradient approximation while considering strong Coulomb correlations in the framework of the fully…
We present a method for calculating the spectrum of extended solids within reduced density matrix functional theory. An application of this method to the strongly correlated transition metal oxide series demonstrates that (i) an insulating…
We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…
We investigated the metal-insulator transition for epitaxial thin films of the perovskite CaFeO3, a material with a significant oxygen ligand hole contribution to its electronic structure. We find that biaxial tensile and compressive strain…
Photoemission spectroscopy is a powerful technique for studying electronic structure and spin-state transitions, as it reveals changes in the orbital configuration accompanying a spin-state crossover. In this report, we combine…
Heterostructure engineering provides an efficient way to obtain several unconventional phases of LaNiO3, which is otherwise paramagnetic, metallic in bulk form. In this work, a new class of short periodic superlattices, consisting of LaNiO3…
Fast-cooling after sintering or annealing of BiFeO3-BaTiO3 mixed oxide ceramics yields core-shell structures that give excellent functional properties, but their precise phase assemblage and nanostructure remains an open question. By…
In this contribution we derive and discuss energy levels of the strongly-correlated d2 configuration of the V3+ ion (LaVO3) and of d4 configuration of the Mn3+ ion (LaMnO3) in the octahedral surroundings in the presence of the spin-orbit…
This work reports theoretical and experimental study of the X-ray absorption near-edge structure (XANES) at the Mn K-edge in (Ga,Mn)As diluted magnetic semiconductors. The spectra have been calculated from the first-principles using FLAPW…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
The electronic structure of La0.7Ce0.3MnO3 (LCeMO) thin film has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The Ce 3d core-level PES and XAS spectra of LCeMO are very similar to those…
Single crystals of LaFeAsO, NdFeAsO, and SmFeAsO have been prepared by means of a NaAs flux growth technique and studied by optical spectroscopy measurements. We show that the spectral features corresponding to the partial energy gaps in…
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the…