14,286 research outputs found
Polar phonons and intrinsic dielectric response of the ferromagnetic insulating spinel CdCrS from first principles
We have studied the dielectric properties of the ferromagnetic spinel
CdCrS from first principles. Zone-center phonons and Born effective
charges were calculated by frozen-phonon and Berry phase techniques within
LSDA+U. We find that all infrared-active phonons are quite stable within the
cubic space group. The calculated static dielectric constant agrees well with
previous measurements. These results suggest that the recently observed
anomalous dielectric behavior in CdCrS is not due to the softening of a
polar mode. We suggest further experiments to clarify this point
Path-integral molecular dynamics simulation of 3C-SiC
Molecular dynamics simulations of 3C-SiC have been performed as a function of
pressure and temperature. These simulations treat both electrons and atomic
nuclei by quantum mechanical methods. While the electronic structure of the
solid is described by an efficient tight-binding Hamiltonian, the nuclei
dynamics is treated by the path integral formulation of statistical mechanics.
To assess the relevance of nuclear quantum effects, the results of quantum
simulations are compared to others where either the Si nuclei, the C nuclei or
both atomic nuclei are treated as classical particles. We find that the
experimental thermal expansion of 3C-SiC is realistically reproduced by our
simulations. The calculated bulk modulus of 3C-SiC and its pressure derivative
at room temperature show also good agreement with the available experimental
data. The effect of the electron-phonon interaction on the direct electronic
gap of 3C-SiC has been calculated as a function of temperature and related to
results obtained for bulk diamond and Si. Comparison to available experimental
data shows satisfactory agreement, although we observe that the employed
tight-binding model tends to overestimate the magnitude of the electron-phonon
interaction. The effect of treating the atomic nuclei as classical particles on
the direct gap of 3C-SiC has been assessed. We find that non-linear quantum
effects related to the atomic masses are particularly relevant at temperatures
below 250 K.Comment: 14 pages, 15 figure
Entanglement entropy and the Berry phase in solid states
The entanglement entropy (von Neumann entropy) has been used to characterize
the complexity of many-body ground states in strongly correlated systems. In
this paper, we try to establish a connection between the lower bound of the von
Neumann entropy and the Berry phase defined for quantum ground states. As an
example, a family of translational invariant lattice free fermion systems with
two bands separated by a finite gap is investigated. We argue that, for one
dimensional (1D) cases, when the Berry phase (Zak's phase) of the occupied band
is equal to and when the ground state respects a
discrete unitary particle-hole symmetry (chiral symmetry), the entanglement
entropy in the thermodynamic limit is at least larger than (per
boundary), i.e., the entanglement entropy that corresponds to a maximally
entangled pair of two qubits. We also discuss this lower bound is related to
vanishing of the expectation value of a certain non-local operator which
creates a kink in 1D systems.Comment: 11 pages, 4 figures, new references adde
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
Evolution of an ancient protein function involved in organized multicellularity in animals.
To form and maintain organized tissues, multicellular organisms orient their mitotic spindles relative to neighboring cells. A molecular complex scaffolded by the GK protein-interaction domain (GKPID) mediates spindle orientation in diverse animal taxa by linking microtubule motor proteins to a marker protein on the cell cortex localized by external cues. Here we illuminate how this complex evolved and commandeered control of spindle orientation from a more ancient mechanism. The complex was assembled through a series of molecular exploitation events, one of which - the evolution of GKPID's capacity to bind the cortical marker protein - can be recapitulated by reintroducing a single historical substitution into the reconstructed ancestral GKPID. This change revealed and repurposed an ancient molecular surface that previously had a radically different function. We show how the physical simplicity of this binding interface enabled the evolution of a new protein function now essential to the biological complexity of many animals
A mixed ultrasoft/normconserved pseudopotential scheme
A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the
normconservation is released for only one or a few angular channels, is
presented. Within this scheme some difficulties of the truly ultrasoft
pseudopotentials are overcome without sacrificing the pseudopotential softness.
i) Ghost states are easily avoided without including semicore shells. ii) The
ultrasoft pseudo-charge-augmentation functions can be made more soft. iii) The
number of nonlocal operators is reduced. The scheme will be most useful for
transition metals, and the feasibility and accuracy of the scheme is
demonstrated for the 4d transition metal rhodium.Comment: 4 pages, 2 figure
Electric Polarization of Heteropolar Nanotubes as a Geometric Phase
The three-fold symmetry of planar boron nitride, the III-V analog to
graphene, prohibits an electric polarization in its ground state, but this
symmetry is broken when the sheet is wrapped to form a BN nanotube. We show
that this leads to an electric polarization along the nanotube axis which is
controlled by the quantum mechanical boundary conditions on its electronic
states around the tube circumference. Thus the macroscopic dipole moment has an
{\it intrinsically nonlocal quantum} mechanical origin from the wrapped
dimension. We formulate this novel phenomenon using the Berry's phase approach
and discuss its experimental consequences.Comment: 4 pages with 3 eps figures, updated with correction to Eqn (9
First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
We carry out a completely first-principles study of the ferroelectric phase
transitions in BaTiO. Our approach takes advantage of two features of these
transitions: the structural changes are small, and only low-energy distortions
are important. Based on these observations, we make systematically improvable
approximations which enable the parameterization of the complicated energy
surface. The parameters are determined from first-principles total-energy
calculations using ultra-soft pseudopotentials and a preconditioned
conjugate-gradient scheme. The resulting effective Hamiltonian is then solved
by Monte Carlo simulation. The calculated phase sequence, transition
temperatures, latent heats, and spontaneous polarizations are all in good
agreement with experiment. We find the transitions to be intermediate between
order-disorder and displacive character. We find all three phase transitions to
be of first order. The roles of different interactions are discussed.Comment: 33 pages latex file, 9 figure
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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