Related papers: Dynamic control of octahedral rotation in perovski…
Ion displacements are the cause of the ferroelectricity in perovskites. By properly shifting ions, ab initio computations have been extensively used to investigate properties of perovsites in various structural phases. In addition to the…
We investigate the electronic, magnetic and orbital properties of La0.5Ca0.5MnO3 perovskite by means of an ab initio electronic structure calculation within the Hartree-Fock approximation. Using the experimental crystal structure reported…
Manipulating oxygen vacancies in strongly correlated rare-earth nickelate perovskites (RNiO$_3$) enables the tuning of their elusive metal-insulator transition (MIT), providing a better handle for control over their electronic properties.…
The potential of lead-halide perovskites for realistic applications is currently hindered by their limited long-term stability under functional activation. While the role of lattice flexibility in the thermal response of perovskites has…
Defect chemistry, strain, and structural, magnetic and electronic degrees of freedom constitute a rich space for the design of functional properties in transition metal oxides. Here, we show that it is possible to engineer polarity and…
Transition metal oxides with a wide variety of electronic and magnetic properties offer an extraordinary possibility to be a platform for developing future electronics based on unconventional quantum phenomena, for instance, the topology.…
Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remarkable optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic X-ray scattering to study low-energy…
Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical applications. Many of the exciting properties of halide perovskites are…
Organic-inorganic layered perovskites are two-dimensional quantum wells with layers of lead-halide octahedra stacked between organic ligand barriers. The combination of their dielectric confinement and ionic sublattice results in excitonic…
NiO6 octahedral tilts in the LaNiO3/SrTiO3 superlattices are quantified using position averaged convergent beam electron diffraction in scanning transmission electron microscopy. It is shown that maintaining oxygen octahedra connectivity…
The discovery of double perovskites A2B(I)B(III)X6 (A=monovalent cation; B(I)/B(III) = metal cation; X = halogen) as Pb(II)-free alternatives has attracted widespread attention, making it possible to introduce d-block metal cations (e.g.,…
Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical compounds PbTiO3-xSx x = 0.2, 0.25, 0.33, 0.5, 1, 2, and 3…
We have performed detailed first-principles calculations to determine the eigenvectors of the zone-center modes of hexagonal BaTiO3 and shown that the experimentally relevant low-energy modes (including the non-polar instability) can be…
Dimensionality and electronic correlations are crucial elements of many quantum material properties. An example is the change of the electronic structure accompanied by the loss of quasiparticles when a metal is reduced from three…
Tuning the work functions of materials is of practical interest for maximizing the performance of microelectronic and (photo)electrochemical devices, as the efficiency of these systems depends on the ability to control electronic levels at…
First-principles techniques are used to investigate the behavior of BiFeO$_{3}$/LaFeO$_{3}$ perovskite oxide superlattices epitaxially grown on a (001)-SrTiO$_3$ substrate. The calculations show that 1/1 superlattices exhibit a $Pmc2_1$…
Perovskites with the generic composition ABO$_3$ exhibit an enormous variety of quantum states such as magnetism, orbital order, ferroelectricity and superconductivity. Their flexible and comparatively simple structure allows for facile…
Oxide heterointerfaces constitute a rich platform for realizing novel functionalities in condensed matter. A key aspect is the strong link between structural and electronic properties, which can be modified by interfacing materials with…
Oxygen vacancy ordering in perovskite-type transition-metal oxides plays an important role in the emergence of exotic electronic properties, as typified by superconducting cuprates. In this study, we predict the stability of…
The diverse functionality emerging at oxide interfaces calls for a fundamental understanding of the mechanisms and control parameters of electronic reconstructions. Here, we explore the evolution of electronic phases in…