Related papers: Local polarization and valence distribution in LaN…

The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show that for materials with a cooperative Jahn-Teller distortion,…

Perovskites with Bi or Pb on the A-site host a number of interesting and yet to be understood phenomena such as negative thermal expansion in BiNiO$_3$. We employ hard x-ray photoemission spectroscopy of Ni 2$p$ core-level as well as…

To investigate the relationship between the charge redistribution and ferromagnetism at the heterointerface between perovskite transition-metal oxides LaNiO$_3$ (LNO) and LaMnO$_3$ (LMO), we performed x-ray absorption spectroscopy and x-ray…

The incompatibility of partial d occupation on the perovskite B-site with the standard charge transfer mechanism for ferroelectricity has been a central paradigm in multiferroics research. Nevertheless, it was recently shown by density…

High pressure x-ray diffraction (XRD) measurements on RMnO3 (R=Dy, Ho and Lu) reveals that varying structural changes occurs for different R ions. Large lattice changes (orthorhombic strain) occur in DyMnO3 and HoMnO3 while the Jahn-Teller…

PbZr0.52Ti0.48O3/La0.67Sr0.33MnO3(PZT/LSMO) bilayer with surface roughness ~ 1.8 nm thin films have been grown by pulsed laser deposition on LaAlO3(LAO) substrates. High remnant polarization (30-54 micro C/cm2), dielectric…

With the example of LaInO$_{3}$/BaSnO$_3$, we demonstrate how both density and distribution of a two-dimensional electron gas (2DEG) formed at the interface between these perovskite oxides, can be efficiently controlled by a ferroelectric…

Perovskite-type BiNiO$_3$ is an insulating antiferromagnet in which a charge disproportionation occurs at the Bi site. La substitution for Bi suppresses the charge disproportionation and makes the system metallic. We have measured the…

First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…

Motivated by recent experiments, we use the $+U$ extension of the generalized gradient approximation to density functional theory to study superlattices composed of alternating layers of LaNiO$_3$ and LaMnO$_3$. For comparison we also study…

The (001) surfaces of polar perovskites BaTiO$_3$ and PbTiO$_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost…

Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…

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…

By means of ab initio calculations the possibilities of switchable spin-polarized two-dimensional electron gas (2DEG) at the interface of antiferromagnetic and ferroelectric perovskites, i.e., LaMnO3/BaTiO3 superlattice, were investigated.…

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…

We present a revised atomistic picture of the order-disorder transition in the archetypal orbital-ordered perovskite material, LaMnO$_{3}$. Our study uses machine-learning-driven molecular-dynamics simulations which describe the temperature…

First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different…

At interfaces between oxide materials, lattice and electronic reconstructions always play important roles in exotic phenomena. In this study, the density functional theory and maximally localized Wannier functions are employed to…

At crystalline interfaces where a valence mismatch exists, electronic and structural interactions may occur to relieve the polar mismatch leading to the stabilization of non-bulklike phases. We show that spontaneous reconstructions at polar…

Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the electronic structure, magnetic state, and structural phase stability of the recently…