39 research outputs found
Novel nanorod precipitate formation in neodymium and titanium codoped bismuth ferrite
The discovery of unusual nanorod precipitates in bismuth ferrite doped with Nd and Ti is reported. The atomic structure and chemistry of the nanorods are determined using a combination of high angle annular dark field imaging, electron energy loss spectroscopy, and density functional calculations. It is found that the structure of the BiFeO3 matrix is strongly modified adjacent to the precipitates; the readiness of BiFeO3 to adopt different structural allotropes in turn explains why such a large axial ratio, uncommon in precipitates, is stabilized. In addition, a correlation is found between the alignment of the rods and the orientation of ferroelastic domains in the matrix, which is consistent with the system's attempt to minimize its internal strain. Density functional calculations indicate a finite density of electronic states at the Fermi energy within the rods, suggesting enhanced electrical conductivity along the rod axes, and motivating future investigations of nanorod functionalities
An experimental and computational investigation of structure and magnetism in pyrite CoFeS: Chemical bonding and half-metallicity
Bulk samples of the pyrite chalcogenide solid solutions CoFeS
0 <= x <= 0.5, have been prepared and their crystal structures and magnetic
properties studied by X-ray diffraction and SQUID magnetization measurements.
Across the solution series, the distance between sulfur atoms in the persulfide
(S) unit remains nearly constant. First principles electronic
structure calculations using experimental crystal structures as inputs point to
the importance of this constant S-S distance, in helping antibonding S-S levels
pin the Fermi energy. In contrast hypothetical rock-salt CoS is not a good half
metal, despite being nearly isostructural and isoelectronic. We use our
understanding of the CoFeS system to make some prescriptions
for new ferromagnetic half-metals.Comment: 8 pages including 9 figure
Magnetoelectric Effect in Hydrogen Harvesting: Magnetic Field as a Trigger of Catalytic Reactions (Adv. Mater. 19/2022)
Magnetic fields have been regarded as an additional stimulus for electro- and photocatalytic reactions, but not as a direct trigger for catalytic processes. Multiferroic/magnetoelectric materials, whose electrical polarization and surface charges can be magnetically altered, are especially suitable for triggering and control of catalytic reactions solely with magnetic fields. Here, we demonstrate that magnetic fields can be employed as an independent input energy source for hydrogen harvesting by means of the magnetoelectric effect. Composite multiferroic CoFe2O4-BiFeO3 core-shell nanoparticles act as catalysts for the hydrogen evolution reaction (HER) that is triggered when an alternating magnetic field is applied to an aqueous dispersion of the magnetoelectric nanocatalysts. Based on density functional calculations, we propose that the hydrogen evolution is driven by changes in the ferroelectric polarization direction of BiFeO3 caused by the magnetoelectric coupling. We believe our findings will open new avenues towards magnetically induced renewable energy harvesting
A search for ferromagnetism in transition-metal-doped piezoelectric ZnO
We present the results of a computational study of ZnO in the presence of Co
and Mn substitutional impurities. The goal of our work is to identify potential
ferromagnetic ground states within the (Zn,Co)O or (Zn,Mn)O material systems
that are also good candidates for piezoelectricity. We find that, in contrast
to previous results, robust ferromagnetism is not obtained by substitution of
Co or Mn on the Zn site, unless additional carriers (holes) are also
incorporated. We propose a practical scheme for achieving such -type doping
in ZnO
Search for the Magnetic Monopole at a Magnetoelectric Surface
We show, by solving Maxwell’s equations, that an electric charge on the surface of a slab of a linear magnetoelectric material generates an image magnetic monopole below the surface provided that the magnetoelectric has a diagonal component in its magnetoelectric response. The image monopole, in turn, generates an ideal monopolar magnetic field outside of the slab. Using realistic values of the electric and magnetic field susceptibilities, we calculate the magnitude of the effect for the prototypical magnetoelectric material Cr2O3. We use low-energy muon spin rotation to measure the strength of the magnetic field generated by charged muons as a function of their distance from the surface of a Cr2O3 film and show that the results are consistent with the existence of the monopole. We discuss other possible routes to detecting the monopolar field, and show that, while the predicted monopolar field generated by Cr2O3 is above the detection limit for standard magnetic force microscopy, the detection of the field using this technique is prevented by surface charging effects
A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems
Local-spin-density functional calculations may be affected by severe errors
when applied to the study of magnetic and strongly-correlated materials. Some
of these faults can be traced back to the presence of the spurious
self-interaction in the density functional. Since the application of a fully
self-consistent self-interaction correction is highly demanding even for
moderately large systems, we pursue a strategy of approximating the
self-interaction corrected potential with a non-local, pseudopotential-like
projector, first generated within the isolated atom and then updated during the
self-consistent cycle in the crystal. This scheme, whose implementation is
totally uncomplicated and particularly suited for the pseudopotental formalism,
dramatically improves the LSDA results for a variety of compounds with a
minimal increase of computing cost.Comment: 18 pages, 14 figure
Electrode Polarization Effects in Broadband Dielectric Spectroscopy
In the present work, we provide broadband dielectric spectra showing strong
electrode polarization effects for various materials, belonging to very
different material classes. This includes both ionic and electronic conductors
as, e.g., salt solutions, ionic liquids, human blood, and
colossal-dielectric-constant materials. These data are intended to provide a
broad data base enabling a critical test of the validity of phenomenological
and microscopic models for electrode polarization. In the present work, the
results are analyzed using a simple phenomenological equivalent-circuit
description, involving a distributed parallel RC circuit element for the
modeling of the weakly conducting regions close to the electrodes. Excellent
fits of the experimental data are achieved in this way, demonstrating the
universal applicability of this approach. In the investigated ionically
conducting materials, we find the universal appearance of a second dispersion
region due to electrode polarization, which is only revealed if measuring down
to sufficiently low frequencies. This indicates the presence of a second
charge-transport process in ionic conductors with blocking electrodes.Comment: 9 pages, 6 figures, experimental data are provided in electronic form
(see "Data Conservancy"
Advances in ab-initio theory of Multiferroics. Materials and mechanisms: modelling and understanding
Within the broad class of multiferroics (compounds showing a coexistence of
magnetism and ferroelectricity), we focus on the subclass of "improper
electronic ferroelectrics", i.e. correlated materials where electronic degrees
of freedom (such as spin, charge or orbital) drive ferroelectricity. In
particular, in spin-induced ferroelectrics, there is not only a {\em
coexistence} of the two intriguing magnetic and dipolar orders; rather, there
is such an intimate link that one drives the other, suggesting a giant
magnetoelectric coupling. Via first-principles approaches based on density
functional theory, we review the microscopic mechanisms at the basis of
multiferroicity in several compounds, ranging from transition metal oxides to
organic multiferroics (MFs) to organic-inorganic hybrids (i.e. metal-organic
frameworks, MOFs)Comment: 22 pages, 9 figure