1,031 research outputs found
The Effect of Symmetry Lowering on the Dielectric Response of
We use first-principles density functional theory calculations to investigate
the dielectric response of BaZrO perovskite. A previous study [Arkbarzadeh
{\em et al.} Phys. Rev. B {\bf 72}, 205104 (2005)] reported a disagreement
between experimental and theoretical low temperature dielectric constant
for the high symmetry BaZrO structure. We show that a fully
relaxed 40-atom BaZrO structure exhibits O octahedral tilting, and
that agrees with experiment. The change in from
high-symmetry to low-symmetry structure is due to increased phonon frequencies
as well as decreased mode effective charges.Comment: 4 pages, 2 figure
Spin texture on the Fermi surface of tensile strained HgTe
We present ab initio and k.p calculations of the spin texture on the Fermi
surface of tensile strained HgTe, which is obtained by stretching the
zincblende lattice along the (111) axis. Tensile strained HgTe is a semimetal
with pointlike accidental degeneracies between a mirror symmetry protected
twofold degenerate band and two nondegenerate bands near the Fermi level. The
Fermi surface consists of two ellipsoids which contact at the point where the
Fermi level crosses the twofold degenerate band along the (111) axis. However,
the spin texture of occupied states indicates that neither ellipsoid carries a
compensating Chern number. Consequently, the spin texture is locked in the
plane perpendicular to the (111) axis, exhibits a nonzero winding number in
that plane, and changes winding number from one end of the Fermi ellipsoids to
the other. The change in the winding of the spin texture suggests the existence
of singular points. An ordered alloy of HgTe with ZnTe has the same effect as
stretching the zincblende lattice in the (111) direction. We present ab initio
calculations of ordered Hg_xZn_1-xTe that confirm the existence of a spin
texture locked in a 2D plane on the Fermi surface with different winding
numbers on either end.Comment: 8 pages, 8 figure
Dirac semimetal in three dimensions
In a Dirac semimetal, the conduction and valence bands contact only at
discrete (Dirac) points in the Brillouin zone (BZ) and disperse linearly in all
directions around these critical points. Including spin, the low energy
effective theory around each critical point is a four band Dirac Hamiltonian.
In two dimensions (2D), this situation is realized in graphene without
spin-orbit coupling. 3D Dirac points are predicted to exist at the phase
transition between a topological and a normal insulator in the presence of
inversion symmetry. Here we show that 3D Dirac points can also be protected by
crystallographic symmetries in particular space-groups and enumerate the
criteria necessary to identify these groups. This reveals the possibility of 3D
analogs to graphene. We provide a systematic approach for identifying such
materials and present ab initio calculations of metastable \beta-cristobalite
BiO_2 which exhibits Dirac points at the three symmetry related X points of the
BZ.Comment: 6 pages, 4 figure
Structure and Vibrations of the Vicinal Copper (211) Surface
We report a first principles theoretical study of the surface relaxation and
lattice dynamics of the Cu(211) surface using the plane wave pseudopotential
method. We find large atomic relaxations for the first several atomic layers
near the step edges on this surface, and a substantial step-induced
renormalization of the surface harmonic force constants. We use the results to
study the harmonic fluctuations around the equilibrium structure and find three
new step-derived features in the zone center vibrational spectrum. Comparison
of these results with previous theoretical work and weith experimental studies
using inelastic He scattering are reported.Comment: 6 Pages RevTex, 7 Figures in Postscrip
Angular Forces Around Transition Metals in Biomolecules
Quantum-mechanical analysis based on an exact sum rule is used to extract an
semiclassical angle-dependent energy function for transition metal ions in
biomolecules. The angular dependence is simple but different from existing
classical potentials. Comparison of predicted energies with a
computer-generated database shows that the semiclassical energy function is
remarkably accurate, and that its angular dependence is optimal.Comment: Tex file plus 4 postscript figure
Virtual-crystal approximation that works: Locating a composition phase boundary in Pb(Zr_{1-x}Ti_3)O_3
We present a new method for modeling disordered solid solutions, based on the
virtual crystal approximation (VCA). The VCA is a tractable way of studying
configurationally disordered systems; traditionally, the potentials which
represent atoms of two or more elements are averaged into a composite atomic
potential. We have overcome significant shortcomings of the standard VCA by
developing a potential which yields averaged atomic properties. We perform the
VCA on a ferroelectric oxide, determining the energy differences between the
high-temperature rhombohedral, low-temperature rhombohedral and tetragonal
phases of Pb(Zr_{1-x}Ti_x)O_3 at x=0.5 and comparing these results to
superlattice calculations and experiment. We then use our new method to
determine the preferred structural phase at x=0.4. We find that the
low-temperature rhombohedral phase becomes the ground state at x=0.4, in
agreement with experimental findings.Comment: 5 pages, no figure
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