44 research outputs found
Ab-initio prediction of a new multiferroic with large polarization and magnetization
We describe the design of a new magnetic ferroelectric with large spontaneous
magnetization and polarization using first-principles density functional
theory. The usual difficulties associated with the production of
robustly-insulating ferromagnets are circumvented by incorporating the
magnetism through {\it ferri-}magnetic behavior. We show that the the ordered
perovskite \BFCO will have a polarization of 80 C/cm, a
piezoelectric coefficient of 283 C/cm, and a magnetization of
160 emu/cm (2 per formula unit), far exceeding the properties
of any known multiferroic
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
Origin of the large phonon band-gap in SrTiO3 and the vibrational signatures of ferroelectricity in ATiO3 perovskite: First principles lattice dynamics and inelastic neutron scattering of PbTiO3, BaTiO3 and SrTiO3
We report first principles density functional perturbation theory
calculations and inelastic neutron scattering measurements of the phonon
density of states, dispersion relations and electromechanical response of
PbTiO3, BaTiO3 and SrTiO3. The phonon density-of-states of the quantum
paraelectric SrTiO3 is found to be fundamentally distinct from that of
ferroelectric PbTiO3 and BaTiO3 with a large 70-90 meV phonon band-gap. The
phonon dispersion and electromechanical response of PbTiO3 reveal giant
anisotropies. The interplay of covalent bonding and ferroelectricity, strongly
modulates the electromechanical response and give rise to spectacular
signatures in the phonon spectra. The computed charge densities have been used
to study the bonding in these perovskites. Distinct bonding characteristics in
the ferroelectric and paraelectric phases give rise to spectacular vibrational
signatures. While a large phonon band-gap in ATiO3 perovskites seems a
characteristic of quantum paraelectrics, anisotropy of the phonon spectra
correlates well with ferroelectric strength. These correlations between the
phonon spectra and ferroelectricity, can guide future efforts at custom
designing still more effective piezoelectrics for applications. These results
suggest that vibrational spectroscopy can help design novel materials.Comment: 11 pages, 4 color figures and 2 Table
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
The theoretical description of sparse matter attracts much interest, in
particular for those ground-state properties that can be described by density
functional theory (DFT). One proposed approach, the van der Waals density
functional (vdW-DF) method, rests on strong physical foundations and offers
simple yet accurate and robust functionals. A very recent functional within
this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B 89,
035412] stands out in its attempt to use an exchange energy derived from the
same plasmon-based theory from which the nonlocal correlation energy was
derived. Encouraged by its good performance for solids, layered materials, and
aromatic molecules, we apply it to several systems that are characterized by
competing interactions. These include the ferroelectric response in PbTiO,
the adsorption of small molecules within metal-organic frameworks (MOFs), the
graphite/diamond phase transition, and the adsorption of an aromatic-molecule
on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well
suited to tackle these challenging systems. In addition to being a competitive
density functional for sparse matter, the vdW-DF-cx construction presents a
more robust general purpose functional that could be applied to a range of
materials problems with a variety of competing interactions
Theory of structural response to macroscopic electric fields in ferroelectric systems
We have developed and implemented a formalism for computing the structural
response of a periodic insulating system to a homogeneous static electric field
within density-functional perturbation theory (DFPT). We consider the
thermodynamic potentials E(R,eta,e) and F(R,eta,e) whose minimization with
respect to the internal structural parameters R and unit cell strain eta yields
the equilibrium structure at fixed electric field e and polarization P,
respectively. First-order expansion of E(R,eta,e) in e leads to a useful
approximation in which R(P) and eta(P) can be obtained by simply minimizing the
zero-field internal energy with respect to structural coordinates subject to
the constraint of a fixed spontaneous polarization P. To facilitate this
minimization, we formulate a modified DFPT scheme such that the computed
derivatives of the polarization are consistent with the discretized form of the
Berry-phase expression. We then describe the application of this approach to
several problems associated with bulk and short-period superlattice structures
of ferroelectric materials such as BaTiO3 and PbTiO3. These include the effects
of compositionally broken inversion symmetry, the equilibrium structure for
high values of polarization, field-induced structural phase transitions, and
the lattice contributions to the linear and the non-linear dielectric
constants.Comment: 19 pages, with 15 postscript figures embedded. Uses REVTEX4 and epsf
macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/sai_pol/index.htm