1,944 research outputs found
Comment on "Weyl fermions and the anomalous Hall effect in metallic ferromagnets"
We point out that, contrary to an assertion by Chen, Bergman and Burkov
[Phys. Rev. B 88, 125110 (2013)], the non-quantized part of the intrinsic
anomalous Hall conductivity can indeed be expressed as a Fermi-surface property
even when Weyl points are present in the bandstructure.Comment: Submitted to Physical Review
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
Photoelasticity of sodium silicate glass from first principles
Based on density-functional perturbation theory we have computed the
photoelastic tensor of a model of sodium silicate glass of composition
(NaO)(SiO) (NS3). The model (containig 84 atoms) is
obtained by quenching from the melt in combined classical and Car-Parrinello
molecular dynamics simulations. The calculated photoelastic coefficients are in
good agreement with experimental data. In particular, the calculation
reproduces quantitatively the decrease of the photoelastic response induced by
the insertion of Na, as measured experimentally.
The extension to NS3 of a phenomenological model developed in a previous work
for pure a-SiO indicates that the modulation upon strain of other
structural parameters besides the SiOSi angles must be invoked to explain the
change in the photoelstic response induced by Na
Accurate calculation of polarization-related quantities in semiconductors
We demonstrate that polarization-related quantities in semiconductors can be
predicted accurately from first-principles calculations using the appropriate
approach to the problem, the Berry-phase polarization theory. For III-V
nitrides, our test case, we find polarizations, polarization differences
between nitride pairs, and piezoelectric constants quite close to their
previously established values. Refined data are nevertheless provided for all
the relevant quantities.Comment: RevTeX 4 pages, no figure
Comment on "Weyl fermions and the anomalous Hall effect in metallic ferromagnets"
Under the terms of the Creative Commons Attribution License 3.0 (CC-BY).We point out that, contrary to an assertion by Chen et al. [Phys. Rev. B 88, 125110 (2013)], the nonquantized part of the intrinsic anomalous Hall conductivity can indeed be expressed as a Fermi-surface property even when Weyl points are present in the band structure.Peer Reviewe
Spontaneous polarization and piezoelectric constants of III-V nitrides
The spontaneous polarization, dynamical Born charges, and piezoelectric
constants of the III-V nitrides AlN, GaN, and InN are studied ab initio using
the Berry phase approach to polarization in solids. The piezoelectric constants
are found to be up 10 times larger than in conventional III-V's and II-VI's,
and comparable to those of ZnO. Further properties at variance with those of
conventional III-V compounds are the sign of the piezoelectric constants
(positive as in II-VI's) and the very large spontaneous polarization.Comment: RevTeX 4 pages, improved upon revie
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