Related papers: Orbital Reconstruction in a Self-assembled Oxygen …
We investigate the effects of the $\sqrt{5}\times\sqrt{5}$ Fe vacancy ordering on the orbital and magnetic order in (K,Tl,Cs)$_y$Fe$_{2-x}$Se$_2$ using a three-orbital ($t_{2g}$) tight-binding Hamiltonian with generalized Hubbard…
Emergent magnetic states at oxide interfaces arise from the interplay of charge transfer, orbital reconstruction, and dimensional confinement, offering a route to engineered correlated-electron behavior in nanoscale spintronic materials.…
In this work, we studied the bulk band structure of a topological insulator (TI) Bi2Se3 and determined the contributions of the Bi and Se orbital states to the valence bands using standing wave-excited hard x-ray photoemission spectroscopy…
Fatigue failure in ferroelectrics has been intensively investigated in the past few decades. Most of the mechanisms discussed for ferroelectric fatigue have been built on the "hypothesis of variation in charged defects", which however are…
Epitaxial thin films of Fe doped SrTiO3 have been studied by the use of resonant photoemission. This technique allowed to identify contributions of the Fe and Ti originating electronic states to the valence band. Two valence states of iron…
Iron-chalcogenide superconductors display rich phenomena caused by orbital-dependent band shifts and electronic correlations. Additionally, they are potential candidates for topological superconductivity due to the band inversion between…
Oxygen vacancies, especially their distribution, are directly coupled to the electromagnetic properties of oxides and related emergent functionalities that have implication in device applications. Here using a homoepitaxial strontium…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
Using a combination of th local-density approximtion (LDA) and dynamicla mean-field theory (DMFT) calculations, we explore the correlated electronic structure of a member of the layered Iron oxychalcogenide Na_{2}Fe_{2}OSe_{2}. We find that…
The strong boundary normalized condition of wavefunction for fully occupied semicore 3d orbitals leads the linear response DFT+U on such metal oxide to have an insurmountable obstacle in Hubbard U determination. We treated the orbital…
Iron resonant valance band photoemission spectra of Sr substituted LaFe0.75Ni0.25 O3-{\delta} have been recorded across the Fe 2p - 3d absorption threshold to obtain Fe specific spectral information on the 3d projected partial density of…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
The Bi-O pockets problem, namely, the appearance in theoretical ab initio calculations of the electronic band structure of Bi-cuprates of a pocket of states at the Fermi energy ($E_F$) that is attributed to states belonging to the Bi-O…
We investigate the spectral function of a hole moving in the orbital-ordered ferromagnetic planes of LaMnO$_3$, and show that it depends critically on the type of orbital ordering. While the hole does not couple to the spin excitations, it…
A large number of published experimental works suggest that when the Fe ions in orthorhombic LaFeO3 are substituted, band gap reduction is expected. However, recent experimental works observe band gap enhancement with increasing Ti ions…
The role of orbital differentiation on the emergence of superconductivity in the Fe-based superconductors remains an open question to the scientific community. In this investigation, we employ a suitable microscopic spin probe technique,…
An experimental study of the in-plane azimuthal behaviour and frequency dependence of the ferromagnetic resonance field and the resonance linewidth as a function of BiFeO$_3$ thickness is carried out in a polycrystalline exchange-biased…
There has been considerable interest in chalcogenide alloys with high concentrations of native vacancies that lead to properties desirable for thermoelectric and phase-change materials. Recently, vacancy ordering has been identified as the…
We show that the distribution of quantum oscillation frequencies observed over a broad range of magnetic field can be reconciled with the wavevectors of charge modulations found in nuclear magnetic resonance and resonant x-ray spectroscopy…
Iron oxides play an increasingly prominent role in heterogeneous catalysis, hydrogen production, spintronics and drug delivery. The surface or material interface can be performance limiting in these applications, so it is vital to determine…