Related papers: Electronic correlation assisted ferroelectric meta…
The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including…
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…
SrTiO3 is an incipient ferroelectric that is believed to exhibit a prototype displacive, soft mode ferroelectric transition when subjected to mechanical stress or alloying. We use high-angle annular dark-field imaging in scanning…
SrTiO$_3$ is an incipient ferroelectric on the verge of a polar instability, which is avoided at low temperatures by quantum fluctuations. Within this unusual quantum paraelectric phase, superconductivity persists despite extremely dilute…
We investigate the electronic structure and the ferroelectric properties of the recently discovered multiferroic ScFeO$_3$ by means of ab-initio calculations. The $3d$ manifold of Fe in the half-filled configuration naturally favors an…
Hydrostatic pressure and oxygen vacancies usually have deleterious effects on ferroelectric materials because both tend to reduce their polarization. In this work we use first-principles calculations to study an important class of…
The question whether ferroelectricity (FE) may coexist with a metallic or highly conducting state, or rather it must be suppressed by the screening from the free charges, is the focus of a rapidly increasing number of theoretical studies…
We report on the electronic structure of the perovskite oxide CaCrO3 using valence-band, core-level, and Cr 2p - 3d resonant photoemission spectroscopy (PES). Despite its antiferromagnetic order, a clear Fermi edge characteristic of a metal…
Antiferroelectricity is a state of matter that has so far eluded a clear-cut definition. Even in the best-known material realization, PbZrO$_3$, the physical nature of the driving force towards an antipolar order has not been settled yet.…
The unconventional electronic ground state of Sr$_3$IrRuO$_7$ is explored via resonant x-ray scattering techniques and angle-resolved photoemission measurements. As the Ru content approaches $x=0.5$ in Sr$_3$(Ir$_{1-x}$Ru$_x$)$_2$O$_7$,…
We clarify the origin of the strikingly different spectroscopic properties of the chemically similar compounds NaOsO$_3$ and LiOsO$_3$. Our first-principle many-body analysis demonstrates that the highly sensitive physics of these two…
An electro-optic modulator offers the function of modulating the propagation of light in a material with electric field and enables seamless connection between electronics-based computing and photonics-based communication. The search for…
We explore the effect of charge carrier doping on ferroelectricity using density functional calculations and phenomenological modeling. By considering a prototypical ferroelectric material, BaTiO3, we demonstrate that ferroelectric…
We employ the combination of the density functional and the dynamical mean-field theory (LDA+DMFT) to investigate the electronic structure and magnetic properties of SrCoO3, monocrystal of which were prepared recently. Our calculations lead…
We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…
We study the photoemission and optical conductivity response of the strongly correlated metallic system $Ca_xSr_{1-x}VO_3$. We find that the basic features of the transfer of spectral weight in photoemission experiments and the unusual…
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…
Ferroelectric and ferromagnetic orders rarely coexist, and magnetoelectric coupling is even more scarce. A possible avenue for combining these orders is by interface design, where orders formed at the constituent materials can overlap and…
Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with…
We study the electrical behavior of multiferroic BiFeO$_3$ by means of first-principles calculations. We do so by constraining a specific component of the electric displacement field along a variety of structural paths, and by monitoring…