61 research outputs found
Coulomb interaction and ferroelectric instability of BaTiO3
Using first-principles calculations, the phonon frequencies at the
point and the dielectric tensor are determined and analysed for the cubic and
rhombohedral phases of BaTiO. The dipole-dipole interaction is then
separated \`a la Cochran from the remaining short-range forces, in order to
investigate their respective influence on lattice dynamics. This analysis
highlights the delicate balance of forces leading to an unstable phonon in the
cubic phase and demonstrates the extreme sensitivity of this close compensation
to minute effective charge changes. Within our decomposition, the stabilization
of the unstable mode in the rhombohedral phase or under isotropic pressure has
a different origin.Comment: 9 pages, 4 tables, 1 figur
Ab initio phonon dispersion curves and interatomic force constants of barium titanate
The phonon dispersion curves of cubic BaTiO_3 have been computed within a
first-principles approach and the results compared to the experimental data.
The curves obtained are very similar to those reported for KNbO_3 by Yu and
Krakauer [Phys. Rev. Lett. 74, 4067 (1995)]. They reveal that correlated atomic
displacements along chains are at the origin of the ferroelectric
instability. A simplified model illustrates that spontaneous collective
displacements will occur when a dozen of aligned atoms are coupled. The
longitudinal interatomic force constant between nearest neighbour Ti and O
atoms is relatively weak in comparison to that between Ti atoms in adjacent
cells. The small coupling between Ti and O displacements seems however
necessary to reproduce a ferroelectric instability.Comment: 12 pages, 4 figure
Born Effective Charges of Barium Titanate: band by band decomposition and sensitivity to structural features
The Born effective charge tensors of Barium Titanate have been calculated for
each of its 4 phases. Large effective charges of Ti and O, also predicted by
shell model calculations and made plausible by a simplified model, reflect the
partial covalent character of the chemical bond. A band by band decomposition
confirms that orbital hybridization is not restricted to Ti and O atoms but
also involves Ba which appears more covalent than generally assumed. Our
calculations reveal a strong dependence of the effective charges on the atomic
positions contrasting with a relative insensitivity on isotropic volume
changes.Comment: 13 page
Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon
Motivated by the negative thermal expansion observed for silicon between 20 K
and 120 K, we present first an ab initio study of the volume dependence of
interatomic force constants, phonon frequencies of TA(X) and TA(L) modes, and
of the associated mode Gruneisen parameters. The influence of successive
nearest neighbors shells is analysed. Analytical formulas, taking into account
interactions up to second nearest neighbors, are developped for phonon
frequencies of TA(X) and TA(L) modes and the corresponding mode Gruneisen
parameters. We also analyze the volume and pressure dependence of various
thermodynamic properties (specific heat, bulk modulus, thermal expansion), and
point out the effect of the negative mode Gruneisen parameters of the acoustic
branches on these properties. Finally, we present the evolution of the mean
square atomic displacement and of the atomic temperature factor with the
temperature for different volumes, for which the anomalous effects are even
greater.Comment: 24 pages, Revtex 3.0, 11 figures, accepted for publication in Phys.
Rev.
Energy Dependence of the Nernst-Ettingshausen Effect Induced By Pulsed Laser Light in Bismuth Films
The behavior with the irradiation energy and with the magnetic field of the thermomagnetic response induced by laser pulses in 5.5-μm Bi films at room temperature is reported in this paper. The Nernst-Ettingshausen coefficient at an applied magnetic field of 1 T is estimated: QNE≃1.0×10-5 V/T K. A good agreement is found when these results are compared with those reported earlier in polycrystalline bulk samples obtained by a conventional method. This supports the reliability of the pulsed laser technique in the measurement of weak transport effects and indicates that the optically pumped carriers hardly influence the transport properties of bismuth
The physics of dynamical atomic charges: the case of ABO3 compounds
Based on recent first-principles computations in perovskite compounds,
especially BaTiO3, we examine the significance of the Born effective charge
concept and contrast it with other atomic charge definitions, either static
(Mulliken, Bader...) or dynamical (Callen, Szigeti...). It is shown that static
and dynamical charges are not driven by the same underlying parameters. A
unified treatment of dynamical charges in periodic solids and large clusters is
proposed. The origin of the difference between static and dynamical charges is
discussed in terms of local polarizability and delocalized transfers of charge:
local models succeed in reproducing anomalous effective charges thanks to large
atomic polarizabilities but, in ABO3 compounds, ab initio calculations favor
the physical picture based upon transfer of charges. Various results concerning
barium and strontium titanates are presented. The origin of anomalous Born
effective charges is discussed thanks to a band-by-band decomposition which
allows to identify the displacement of the Wannier center of separated bands
induced by an atomic displacement. The sensitivity of the Born effective
charges to microscopic and macroscopic strains is examined. Finally, we
estimate the spontaneous polarization in the four phases of barium titanate.Comment: 25 pages, 6 Figures, 10 Tables, LaTe
Electron and hole transport in bismuth
Measurements of the low field galvanomagnetic tensor components of bismuth from 77 to 300K are reported. The eight magnetoresistivity coefficients /b A//sub ij/ are found to vary as /b T//sup -2 / up to nearly 120 K, then as /b T//sup -3.9/ from 120 to 300 K. The electronic parameters are computed. The values of the electron ellipsoid tilt angle lie between 6 degrees 40' and 8 degrees 30' and the carrier density varies from 4.55*10/sup 17/ to 24.5*10/sup 17/ cm/sup -3/ at 77 K and 300 K respectively. All mobilities except mu /sub 2/ vary as /b T/ /sup -2/ in the lowest temperature range.Anglai
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