92 research outputs found
Ab initio study of phonons in wurtzite AlxGa1-xN alloys
We present a theoretical study of the zone-center optical phonons in wurtzite AlxGa1-xN alloys over the whole compositional range from pure GaN to pure AlN. The phonon modes are broadened upon alloying and their frequencies display a blue shift with increasing Al concentration. The E-2 and E-1(TO) modes display a two-mode like behavior and do not preserve a well-defined symmetry in the alloy but rather are mixed and have a large broadening. The LO modes, instead, display a one-mode behavior and have a well-defined symmetry, small broadening, and a pronounced dependence of the frequency upon alloy composition. Therefore, we propose them as the best candidates for the compositional characterization of these materials. (C) 2000 American Institute of Physics. [S0003-6951(00)04815-4]
Epitaxially strained [001]-(PbTiO)(PbZrO) superlattice and PbTiO from first principles
The effect of layer-by-layer heterostructuring and epitaxial strain on
lattice instabilities and related ferroelectric properties is investigated from
first principles for the [001]-(PbTiO)(PbZrO) superlattice and
pure PbTiO on a cubic substrate. The results for the superlattice show an
enhancement of the stability of the monoclinic r-phase with respect to pure
PbTiO. Analysis of the lattice instabilities of the relaxed centrosymmetric
reference structure computed within density functional perturbation theory
suggests that this results from the presence of two unstable zone-center modes,
one confined in the PbTiO layer and one in the PbZrO layer, which
produce in-plane and normal components of the polarization, respectively. The
zero-temperature dielectric response is computed and shown to be enhanced not
only near the phase boundaries, but throughout the r-phase. Analysis of the
analogous calculation for pure PbTiO is consistent with this
interpretation, and suggests useful approaches to engineering the dielectric
properties of artificially structured perovskite oxides.Comment: 8 pages, 5 figure
Assessment of submicroscopic genetic lesions by single nucleotide polymorphism arrays in a child with acute myeloid leukemia and FLT3-internal tandem duplication
The same FLT3-internal tandem duplication (ITD) positive clone was detected at diagnosis and relapse, but not at birth, in a child with M1 acute myeloid leukemia. Single nucleotide polymorphism arrays demonstrated that chromosome 13 acquired uniparental disomy, in association with del(9q), represented a progressive event in the course of the disease, and it was responsible for the homozygous FLT3-ITD at relapse
Lattice instabilities of PbZrO3/PbTiO3 [1:1] superlattices from first principles
Ab initio phonon calculations for the nonpolar reference structures of the
(001), (110), and (111) PbZrO_3/PbTiO_3 [1:1] superlattices are presented. The
unstable polar modes in the tetragonal (001) and (110) structures are confined
in either the Ti- or the Zr-centered layers and display two-mode behavior,
while in the cubic (111) case one-mode behavior is observed. Instabilities with
pure oxygen character are observed in all three structures. The implications
for the ferroelectric behavior and related properties are discussed.Comment: 12 pages, 2 figures, 7 tables, submitted to PR
O adsorption and incipient oxidation of the Mg(0001) surface
First principles density functional calculations are used to study the early
oxidation stages of the Mg(0001) surface for oxygen coverages 1/16 <= Theta <=
3 monolayers. It is found that at very low coverages O is incorporated below
the topmost Mg layer in tetrahedral sites. At higher oxygen-load the binding in
on-surface sites is increased but at one monolayer coverage the on-surface
binding is still about 60 meV weaker than for subsurface sites. The subsurface
octahedral sites are found to be unfavorable compared to subsurface tetrahedral
sites and to on-surface sites. At higher coverages oxygen adsorbs both under
the surface and up. Our calculations predict island formation and clustering of
incorporated and adsorbed oxygen in agreement with previous calculations. The
calculated configurations are compared with the angle-scanned x-ray
photoelectron diffraction experiment to determine the geometrical structure of
the oxidized Mg(0001) surface.Comment: 10 pages, 5 figure
First-principles study of lattice instabilities in the ferromagnetic martensite NiMnGa
The phonon dispersion relations and elastic constants for ferromagnetic
NiMnGa in the cubic and tetragonally distorted Heusler structures are
computed using density-functional and density-functional perturbation theory
within the spin-polarized generalized-gradient approximation. For
, the TA tranverse acoustic branch along and
symmetry-related directions displays a dynamical instability at a wavevector
that depends on . Through examination of the Fermi-surface nesting and
electron-phonon coupling, this is identified as a Kohn anomaly. In the parent
cubic phase the computed tetragonal shear elastic constant,
C=(CC)/2, is close to zero, indicating a marginal
elastic instability towards a uniform tetragonal distortion. We conclude that
the cubic Heusler structure is unstable against a family of energy-lowering
distortions produced by the coupling between a uniform tetragonal distortion
and the corresponding modulation. The computed relation between the
ratio and the modulation wavevector is in excellent agreement with
structural data on the premartensitic ( = 1) and martensitic ( =
0.94) phases of NiMnGa.Comment: submitted to Phys. Rev.
Lattice instabilities of cubic NiTi from first principles
The phonon dispersion relation of NiTi in the simple cubic B2 structure is
computed using first-principles density-functional perturbation theory with
pseudopotentials and a plane-wave basis set. Lattice instabilities are observed
to occur across nearly the entire Brillouin zone, excluding three
interpenetrating tubes of stability along the (001) directions and small
spheres of stability centered at R. The strongest instability is that of the
doubly degenerate M5' mode. The atomic displacements of one of the eigenvectors
of this mode generate a good approximation to the observed B19' ground-state
structure.Comment: 11 pages, 3 figure
Phonons and related properties of extended systems from density-functional perturbation theory
This article reviews the current status of lattice-dynamical calculations in
crystals, using density-functional perturbation theory, with emphasis on the
plane-wave pseudo-potential method. Several specialized topics are treated,
including the implementation for metals, the calculation of the response to
macroscopic electric fields and their relevance to long wave-length vibrations
in polar materials, the response to strain deformations, and higher-order
responses. The success of this methodology is demonstrated with a number of
applications existing in the literature.Comment: 52 pages, 14 figures, submitted to Review of Modern Physic
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