545 research outputs found
Ferroelectric Phase Transitions from First Principles
An effective Hamiltonian for the ferroelectric transition in is
constructed from first-principles density-functional-theory total-energy and
linear-response calculations through the use of a localized, symmetrized basis
set of ``lattice Wannier functions.'' Preliminary results of Monte Carlo
simulations for this system show a first-order cubic-tetragonal transition at
660 K. The involvement of the Pb atom in the lattice instability and the
coupling of local distortions to strain are found to be particularly important
in producing the behavior characteristic of the transition. A
tentative explanation for the presence of local distortions experimentally
observed above is suggested. Further applications of this method to a
variety of systems and structures are proposed for first-principles study of
finite-temperature structural properties in individual materials.Comment: 14 pages, harvmac, 4 uuencoded figure
Lattice dynamics of BaTiO3, PbTiO3 and PbZrO3: a comparative first-principles study
The full phonon dispersion relations of lead titanate and lead zirconate in
the cubic perovskite structure are computed using first-principles variational
density-functional perturbation theory, with ab initio pseudopotentials and a
plane-wave basis set. Comparison with the results previously obtained for
barium titanate shows that the change of a single constituent (Ba to Pb, Ti to
Zr) has profound effects on the character and dispersion of unstable modes,
with significant implications for the nature of the phase transitions and the
dielectric and piezoelectric responses of the compounds. Examination of the
interatomic force constants in real space, obtained by a transformation which
correctly treats the long-range dipolar contribution, shows that most are
strikingly similar, while it is the differences in a few key interactions which
produce the observed changes in the phonon dispersions. These trends suggest
the possibility of the transferability of force constants to predict the
lattice dynamics of perovskite solid solutions.Comment: 9 pages, 2 figures (one in colors), revised version (small changes
essentially in Sec. III
Magnetic-induced phonon anisotropy in ZnCrO from first principles
We have studied the influence of magnetic order on the optical phonons of the
geometrically frustrated spinel ZnCrO from first-principles. By mapping
the first-principles phonon calculations onto a Heisenberg-like model, we
developed a method to calculate exchange derivatives and subsequently the
spin-phonon couping parameter from first-principles. All calculations were
performed within LSDA+U
Ferroelectric Phase Transitions in Ultra-thin Films of BaTiO3
We present molecular dynamics simulations of a realistic model of an
ultrathin film of BaTiO sandwiched between short-circuited electrodes to
determine and understand effects of film thickness, epitaxial strain and the
nature of electrodes on its ferroelectric phase transitions as a function of
temperature. We determine a full epitaxial strain-temperature phase diagram in
the presence of perfect electrodes. Even with the vanishing depolarization
field, we find that ferroelectric phase transitions to states with in-plane and
out-of-plane components of polarization exhibit dependence on thickness; it
arises from the interactions of local dipoles with their electrostatic images
in the presence of electrodes. Secondly, in the presence of relatively bad
metal electrodes which only partly compensate the surface charges and
depolarization field, a qualitatively different phase with stripe-like domains
is stabilized at low temperature
Energetics of hydrogen impurities in aluminum and their effect on mechanical properties
The effects of hydrogen impurities in the bulk and on the surface of aluminum
are theoretically investigated. Within the framework of density functional
theory, we have obtained the dependence on H concentration of the stacking
fault energy, the cleavage energy, the Al/H surface energy and the Al/H/Al
interface formation energy. The results indicate a strong dependence of the
slip energy barrier in the direction the cleavage energy in the
[111] direction and the Al/H/Al interface formation energy, on H concentration
and on tension. The dependence of the Al/H surface energy on H coverage is less
pronounced, while the optimal H coverage is monolayer. The
calculated activation energy for diffusion between high symmetry sites in the
bulk and on the surface is practically the same, 0.167 eV. From these results,
we draw conclusions about the possible effect of H impurities on mechanical
properties, and in particular on their role in embrittlement of Al.Comment: 9 pages, 5 figure
SYNTHESIS AND EVALUATION OF ANTIMICROBIAL ACTIVITY OF QUINAZOLINONE DERIVATIVES
Objective: The present study aims to synthesis and evaluation of antimicrobial activity of quinazolinone derivatives.
Methods: Methyl anthranilate react with acetyl chloride in ethanol gives methyl-2 acetamido benzoate (1) which on reaction with hydrazine hydrate gives 3-amino-2 methyl 4-(3H)-quinazolinone.(2) The amino group of synthesized quinazolinone with substituted acid chloride which gives 3-Chloroacetyl amino-2-methyl-4-quinazolinone (3) which on condensation with various primary amines gives 2-(2-methyl-4-oxo-4H-quinazoline-3yl-amino)-N-substituted acetamide (4a-4j).
Results: The reaction sequence involves microwave-induced preparation of methyl-2 acetamido benzoate (1) from reaction of Methyl anthranilate react with acetyl chloride in ethanol. Further reaction with hydrazine hydrate gives 3-amino-2 methyl 4-(3H)-quinazolinone. (2) The amino group of synthesized quinazolinone with substituted acid chloride which gives 3-Chloroacetyl amino-2-methyl-4-quinazolinone (3) which on condensation with various primary amines gives 2-(2-methyl-4-oxo-4H-quinazoline-3yl-amino)-N-substituted acetamide (4a-4j).
Which were characterized by IR and 1HNMR spectral data.
Conclusion: All the synthesized compounds were screened for antimicrobial activity by Broth dilution method. Most of the derivatives showed good antimicrobial activity against Gram-Positive and Gram-negative bacteria
First-principles accurate total-energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: consequences to structural transition temperatures
Specific forms of the exchange correlation energy functionals in
first-principles density functional theory-based calculations, such as the
local density approximation (LDA) and generalized-gradient approximations
(GGA), give rise to structural lattice parameters with typical errors of -2%
and 2%. Due to a strong coupling between structure and polarization, the order
parameter of ferroelectric transitions, they result in large errors in
estimation of temperature dependent ferroelectric structural transition
properties. Here, we employ a recently developed GGA functional of Wu and Cohen
[Phys. Rev. B 73, 235116 (2006)] and determine total-energy surfaces for
zone-center distortions of BaTiO3, PbTiO3, and SrTiO3, and compare them with
the ones obtained with calculations based on standard LDA and GGA. Confirming
that the Wu and Cohen functional allows better estimation of structural
properties at 0 K, we determine a new set of parameters defining the effective
Hamiltonian for ferroelectric transition in BaTiO3. Using the new set of
parameters, we perform molecular-dynamics (MD) simulations under effective
pressures p=0.0 GPa, p=-2.0 GPa, and p=-0.005T GPa. The simulations under
p=-0.005T GPa, which is for simulating thermal expansion, show a clear
improvement in the cubic to tetragonal transition temperature and c/a parameter
of its ferroelectric tetragonal phase, while the description of transitions at
lower temperatures to orthorhombic and rhombohedral phases is marginally
improved. Our findings augur well for use of Wu-Cohen functional in studies of
ferroelectrics at nano-scale, particularly in the form of epitaxial films where
the properties depend crucially on the lattice mismatch.Comment: 10 pages, 7 figures, 3 tables, resubmitted to PR
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