588 research outputs found
Epitaxial strain effects in the spinel ferrites CoFe2O4 and NiFe2O4 from first principles
The inverse spinels CoFe2O4 and NiFe2O4, which have been of particular
interest over the past few years as building blocks of artificial multiferroic
heterostructures and as possible spin-filter materials, are investigated by
means of density functional theory calculations. We address the effect of
epitaxial strain on the magneto-crystalline anisotropy and show that, in
agreement with experimental observations, tensile strain favors perpendicular
anisotropy, whereas compressive strain favors in-plane orientation of the
magnetization. Our calculated magnetostriction constants of
about -220 ppm for CoFe2O4 and -45 ppm for NiFe2O4 agree well with available
experimental data. We analyze the effect of different cation arrangements used
to represent the inverse spinel structure and show that both LSDA+U and GGA+U
allow for a good quantitative description of these materials. Our results open
the way for further computational investigations of spinel ferrites
Magnetism in systems with various dimensionality: A comparison between Fe and Co
A systematic ab initio study is performed for the spin and orbital moments
and for the validity of the sum rules for x-ray magnetic circular dichroism for
Fe systems with various dimensionality (bulk, Pt-supported monolayers and
monatomic wires, free-standing monolayers and monatomic wires). Qualitatively,
the results are similar to those for the respective Co systems, with the main
difference that for the monatomic Fe wires the term in the spin sum rule
is much larger than for the Co wires. The spin and orbital moments induced in
the Pt substrate are also discussed.Comment: 4 page
First principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO
We use first principles density functional theory to investigate the
softening of polar phonon modes in rutile TiO under tensile (110)-oriented
strain. We show that the system becomes unstable against a ferroelectric
distortion with polarization along (110) for experimentally accessible strain
values. The resulting polarization, estimated from the Born effective charges,
even exceeds the bulk polarization of BaTiO. Our calculations demonstrate
the different strain dependence of polar modes polarized along (110) and (001)
directions, and we discuss the possibility of strain engineering the
polarization direction, and the resulting dielectric and piezoelectric
response, in thin films of TiO grown on suitable substrates.Comment: 5 pages, 3 figures, 1 tabl
Influence of strain and oxygen vacancies on the magnetoelectric properties of multiferroic bismuth ferrite
The dependencies on strain and oxygen vacancies of the ferroelectric
polarization and the weak ferromagnetic magnetization in the multiferroic
material bismuth ferrite, BiFeO_3, are investigated using first principles
density functional theory calculations. The electric polarization is found to
be rather independent of strain, in striking contrast to most conventional
perovskite ferroelectrics. It is also not significantly affected by oxygen
vacancies, or by the combined presence of strain and oxygen vacancies. The
magnetization is also unaffected by strain, however the incorporation of oxygen
vacancies can alter the magnetization slightly, and also leads to the formation
of Fe^{2+}. These results are discussed in light of recent experiments on
epitaxial films of BiFeO_3 which reported a strong thickness dependence of both
magnetization and polarization.Comment: 9 pages, 3 figure
Origin of ferroelectricity in the multiferroic barium fluorides BaMF4
We present a first principles study of the series of multiferroic barium
fluorides with the composition BaMF4, where M is Mn, Fe, Co, or Ni. We discuss
trends in the structural, electronic, and magnetic properties, and we show that
the ferroelectricity in these systems results from the "freezing in" of a
single unstable polar phonon mode. In contrast to the case of the standard
perovskite ferroelectrics, this structural distortion is not accompanied by
charge transfer between cations and anions. Thus, the ferroelectric instability
in the multiferroic barium fluorides arises solely due to size effects and the
special geometrical constraints of the underlying crystal structure.Comment: 8 pages, 6 figures, 3 table
Soft x-ray spectroscopy measurements of the p-like density of states of B in MgB2 and evidence for surface boron oxides on exposed surfaces
Soft X-ray absorption and fluorescence measurements are reported for the
K-edge of B in MgB2. The measurements confirm a high density of B
pxy(sigma)-states at the Fermi edge and extending to approximately 0.9 eV above
the edge. A strong resonance is observed in elastic scattering through a
core-exciton derived from out-of-plane pz(pi*)-states. Another strong
resonance, observed in both elastic and inelastic spectra, is identified as a
product of surface boron oxides.Comment: 7 pages total, 4 figures, submitted to Phys. Rev. Let
Electric-field switchable magnetization via the Dzyaloshinskii-Moriya interaction: FeTiO_3 versus BiFeO_3
In this article we review and discuss a mechanism for coupling between
electric polarization and magnetization that can ultimately lead to
electric-field switchable magnetization. The basic idea is that a ferroelectric
distortion in an antiferromagnetic material can "switch on" the
Dzyaloshinskii-Moriya interaction which leads to a canting of the
antiferromagnetic sublattice magnetizations, and thus to a net magnetization.
This magnetization M is coupled to the polarization P via a trilinear free
energy contribution of the form P(M x L), where L is the antiferromagnetic
order parameter. In particular, we discuss why such an invariant is present in
R3c FeTiO_3 but not in the isostructural multiferroic BiFeO_3. Finally, we
construct symmetry groups that in general allow for this kind of
ferroelectrically-induced weak ferromagnetism.Comment: 15 pages, 3 images, to appear in J. Phys: Condens. Matter Focus Issue
on Multiferroic
First-principles study of spontaneous polarization in multiferroic BiFeO
The ground-state structural and electronic properties of ferroelectric
BiFeO are calculated using density functional theory within the local
spin-density approximation and the LSDA+U method. The crystal structure is
computed to be rhombohedral with space group , and the electronic
structure is found to be insulating and antiferromagnetic, both in excellent
agreement with available experiments. A large ferroelectric polarization of
90-100 C/cm is predicted, consistent with the large atomic
displacements in the ferroelectric phase and with recent experimental reports,
but differing by an order of magnitude from early experiments. One possible
explanation is that the latter may have suffered from large leakage currents.
However both past and contemporary measurements are shown to be consistent with
the modern theory of polarization, suggesting that the range of reported
polarizations may instead correspond to distinct switching paths in structural
space. Modern measurements on well-characterized bulk samples are required to
confirm this interpretation.Comment: (9 pages, 5 figures, 5 tables
First principles study of the multiferroics BiFeO, BiFeCrO, and BiCrO: Structure, polarization, and magnetic ordering temperature
We present results of an {\it ab initio} density functional theory study of
three bismuth-based multiferroics, BiFeO, BiFeCrO, and
BiCrO. We disuss differences in the crystal and electronic structure of
the three systems, and we show that the application of the LDA+ method is
essential to obtain realistic structural parameters for BiFeCrO. We
calculate the magnetic nearest neighbor coupling constants for all three
systems and show how Anderson's theory of superexchange can be applied to
explain the signs and relative magnitudes of these coupling constants. From the
coupling constants we then obtain a mean-field approximation for the magnetic
ordering temperatures. Guided by our comparison of these three systems, we
discuss the possibilities for designing a multiferroic material with large
magnetization above room temperature.Comment: 8 Pages, 4 Figure
Towards a microscopic theory of toroidal moments in bulk periodic crystals
We present a theoretical analysis of magnetic toroidal moments in periodic
systems, in the limit in which the toroidal moments are caused by a time and
space reversal symmetry breaking arrangement of localized magnetic dipole
moments. We summarize the basic definitions for finite systems and address the
question of how to generalize these definitions to the bulk periodic case. We
define the toroidization as the toroidal moment per unit cell volume, and we
show that periodic boundary conditions lead to a multivaluedness of the
toroidization, which suggests that only differences in toroidization are
meaningful observable quantities. Our analysis bears strong analogy to the
modern theory of electric polarization in bulk periodic systems, but we also
point out some important differences between the two cases. We then discuss the
instructive example of a one-dimensional chain of magnetic moments, and we show
how to properly calculate changes of the toroidization for this system.
Finally, we evaluate and discuss the toroidization (in the local dipole limit)
of four important example materials: BaNiF_4, LiCoPO_4, GaFeO_3, and BiFeO_3.Comment: replaced with final (published) version, which includes some changes
in the text to improve the clarity of presentatio
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