Related papers: Octahedral Engineering of Orbital Polarizations in…
Perovskite ABO$_3$ oxides display an amazing variety of phenomena that can be altered by subtle changes in the chemistry and internal structure, making them a favorite class of materials to explore the rational design of novel properties.…
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…
Resonant inelastic x-ray scattering is used to investigate the electronic origin of orbital polarization in nickelate heterostructures taking $\mathrm{LaTiO_3-LaNiO_3-3x(LaAlO_3)}$, a system with exceptionally large polarization, as a model…
Bonding geometry engineering of metal-oxygen octahedra is a facile way of tailoring various functional properties of transition metal oxides. Several approaches, including epitaxial strain, thickness, and stoichiometry control, have been…
The shape of 3$d$-orbitals often governs the electronic and magnetic properties of correlated transition metal oxides. In the superconducting cuprates, the planar confinement of the $d_{x^2-y^2}$ orbital dictates the two-dimensional nature…
We investigate the orbital-to-charge current conversion in CoFeB|CuO bilayers as a function of CuO thickness, employing orbital pumping via ferromagnetic resonance. The dynamic injection of orbital angular momentum into the CuO layer…
Engineering oxygen octahedra rotation patterns in $ABO_3$ perovskites is a powerful route to design functional materials. Here we propose a strategy that exploits point defects that create local electric dipoles and couple to the oxygen…
We investigate the interplay between Coulomb driven orbital order and octahedral distortions in strongly correlated Mott insulators due to orbital dilution, i.e., doping by metal ions without an orbital degree of freedom. In particular, we…
The octahedron tilt transitions of ABX_3 perovskite-structure materials lead to an anti-polar (or antiferroelectric) arrangement of dipoles, with the low temperature structure having six sublattices polarized along various crystallographic…
Manipulating the orbital occupation of valence electrons via epitaxial strain in an effort to induce new functional properties requires considerations of how changes in the local bonding environment affect the band structure at the Fermi…
Manipulation of octahedral distortion at atomic length scale is an effective means to tune the physical ground states of functional oxides. Previous work demonstrates that epitaxial strain and film thickness are variable parameters to…
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.…
In real transition-metal oxides, the so-called GdFeO3 octahedral tilt is long known to be a relevant control parameter influencing the range of orbital and magnetic ordered states found across families of cubic perovskite families. Their…
The electronic contribution to the magnetically induced polarization in orthorhombic TbMnO3 is studied from first principles. We compare the cases in which the spin cycloid, which induces the electric polarization via the spin-orbit…
The effects of octahedral tilting of RbANb2O7 (A = Bi, Nd) compounds was studied using density-functional theory. In this compound, the structural phase transition was correlated with two octahedral tilting modes (a-a-c0 tilting and a0a0c+…
Transition-metal heterostructures offer the fascinating possibility of controlling orbital degrees of freedom via strain. Here, we investigate theoretically the degree of orbital polarization that can be induced by epitaxial strain in…
Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus…
We investigate the structure--property relationships in $AB$O$_3$ perovskites exhibiting octahedral rotations and cooperative octahedral breathing distortions (CBD) using group theoretical methods. Rotations of octahedra are ubiquitous in…
BiFeO3 is a model multiferroic in which the ferroelectric polarization is coupled to ferroelastic lattice distortions, yet deterministic control of its domain structure remains limited by high switching fields and competing polarization…
Effects of the structural distortion associated with the $\rm OsO_6$ octahedral rotation and tilting on the electronic band structure and magnetic anisotropy energy for the $5d^3$ compound NaOsO$_3$ are investigated using the density…