Related papers: Local polarization and valence distribution in LaN…
A combined experimental and theoretical investigation of the electronic structure of the archetypal oxide heterointerface system LaAlO3 on SrTiO3 is presented. High-resolution, hard x-ray photoemission is used to uncover the occupation of…
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…
We present a high-pressure x-ray diffuse scattering study of the ABO$_3$ ferroelectric perovskites BaTiO_3 and KNbO_3. The well-known diffuse lines are observed in all the phases studied. In KNbO_3, we show that the lines are present up to…
With infrared ellipsometry and transport measurements we investigated the electrons at the interface between LaAlO3 and SrTiO3. We obtained a sheet carrier density of Ns~5-9x 10E13 cm^-2, an effective mass of m*~3m_e, and a strongly…
High real-space-resolution atomic pair distribution functions of La_(1-x)Ca_(x)MnO_3 (x=0.12, 0.25 and 0.33) have been measured using high-energy x-ray powder diffraction to study the size and shape of the MnO_6 octahedron as a function of…
We report charge-transfer up to a single electron per interfacial unit cell across non-polar heterointerfaces from the Mott insulator LaTiO3 to the charge transfer insulator LaCoO3. In high-quality bi- and tri-layer systems grown using…
The possibility of controlling the interfacial properties of artificial oxide heterostructures is still attracting researchers in the field of materials engineering. Here, we used surface sensitive techniques and high-resolution…
Magnetically-driven ferroelectric atomic displacements of the order of 10$^{-3} Angstrom have been observed in orthorhombic (perovskite like) YMnO$_3$ by a single-crystal synchrotron x-ray diffraction. The refined polar structure shows the…
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…
Micrometric domains of precise ferroelectric polarization have been written into a 20 nm thick epitaxial thin film of BaTiO3(001) (BTO) on a Nb doped SrTiO3 (STO) substrate using PiezoForce Microscopy (PFM). The domain dependent electronic…
We studied the magnetic behavior of bilayers of multiferroic and nominally antiferromagnetic o-YMnO$_3$ (375~nm thick) and ferromagnetic La$_{0.7}$Sr$_{0.3}$MnO$_3$ and La$_{0.67}$Ca$_{0.33}$MnO$_3$ ($8 \ldots 225~$nm), in particular the…
We use atomistic simulations to study the interactions between two-dimensional domain walls and Sr inclusions in the prototypical ferroelectric BaTiO$_3$. Based on nudged elastic band calculations we predict that the energy barrier for…
Electronic, lattice, and spin interactions at the interfaces between crystalline complex transition metal oxides can give rise to a wide range of functional electronic and magnetic phenomena not found in bulk. At hetero-interfaces, these…
We have carried out first-principles simulations, based on density functional theory, to obtain the atomic and electronic structure of (001) BaTiO$_{3}$/KNbO$_{3}$ interfaces in an isolated slab geometry. We tried different types of…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…
Magnetic field-induced electric polarization has been observed in trigonal non-centrosymmetric paramagnetic Pr3Ga5SiO14 langasite. We detected quadratic electric polarization along the a-axis in the basal ab plane for various magnetic-field…
First-principles density functional theory calculations have been performed to understand the electronic structure and orbital polarization of LaNiO$_3$ with a reduced coordination and under strain. From the slab calculation to simulate…
The diamagnetic-paramagnetic and insulator-metal transitions in LnCoO3 perovskites (Ln = La, Y, rare earths) are reinterpreted and modeled as a two-level excitation process. In distinction to previous models, the present approach can be…
Composition-dependent structural and polar properties of epitaxial short-period CaTiO_3/SrTiO_3/BaTiO_3 superlattices grown on a SrTiO_3 substrate are investigated with first-principles density-functional theory computational techniques.…
The magnetic order, spin dynamics, and crystal structure of the multiferroic Sr0.56Ba0.44MnO3 have been investigated using neutron and x-ray scattering. Ferroelectricity develops at TC=305 K with a polarization of 4.2 microC/cm2 associated…