155 research outputs found
Semiempirical Hartree-Fock calculations for KNbO3
In applying the semiempirical intermediate neglect of differential overlap
(INDO) method based on the Hartree-Fock formalism to a cubic perovskite-based
ferroelectric material KNbO3, it was demonstrated that the accuracy of the
method is sufficient for adequately describing the small energy differences
related to the ferroelectric instability. The choice of INDO parameters has
been done for a system containing Nb. Based on the parametrization proposed,
the electronic structure, equilibrium ground state structure of the
orthorhombic and rhombohedral phases, and Gamma-TO phonon frequencies in cubic
and rhombohedral phases of KNbO3 were calculated and found to be in good
agreement with the experimental data and with the first-principles calculations
available.Comment: 7 pages, 2 Postscript figures, uses psfig.tex. To be published in
Phys.Rev.B 54, No.4 (1996
Relative energetics and structural properties of zirconia using a self-consistent tight-binding model
We describe an empirical, self-consistent, orthogonal tight-binding model for
zirconia, which allows for the polarizability of the anions at dipole and
quadrupole levels and for crystal field splitting of the cation d orbitals.
This is achieved by mixing the orbitals of different symmetry on a site with
coupling coefficients driven by the Coulomb potentials up to octapole level.
The additional forces on atoms due to the self-consistency and polarizabilities
are exactly obtained by straightforward electrostatics, by analogy with the
Hellmann-Feynman theorem as applied in first-principles calculations. The model
correctly orders the zero temperature energies of all zirconia polymorphs. The
Zr-O matrix elements of the Hamiltonian, which measure covalency, make a
greater contribution than the polarizability to the energy differences between
phases. Results for elastic constants of the cubic and tetragonal phases and
phonon frequencies of the cubic phase are also presented and compared with some
experimental data and first-principles calculations. We suggest that the model
will be useful for studying finite temperature effects by means of molecular
dynamics.Comment: to be published in Physical Review B (1 march 2000
Колебательная, релаксационная и трансляционная подвижность ионов Li+ в монокристалле LiNbGeO5.
Dielectric properties of single crystals of LiNbGeO5, crystallizing in the andalusite (β-Al2SiO5) structure, have been studied. Dielectric and conducting properties along the major crystallographic axes were investigated at frequencies from 1 to 1000 kHz and in the range of temperatures between 100 and 600 K. Determined potential barriers between the equilibrium positions of Li+ ions are classified as low energy (0.23-0.79 eV, along the a axis) and high energy (0.9-1.90 eV, along the a, b, and c axes). Additional interstitial sites with the distances between them 0.3-0.4 Å have been found along the a axis, while no such sites observed along the b and c axes. Activation energy (Ea) in the direction a is 0.47 eV and ?a(570 K) = 2.10-5 S/cm, which correspond to the super-ionic conductivity.Исследованы диэлектрические свойства монокристаллов LiNbGeO5 со структурой минерала андалузита (β-Al2SiO5). Диэлектрические и проводящие свойства изучены вдоль главных кристаллографических осей a, b, c при частоте измерительного поля 1-1000 кГц в интервале температур 100-600 К. Найденные значения потенциальных барьеров между положениями равновесия ионов Li+ подразделяются на низкоэнергетические (0.23-0.79 эВ, a-ось) и высокоэнергетические (0.9-1.80 эВ, a, b и c-оси). В направлении оси a обнаружены дополнительные междуузельные позиции с расстояниями между ними 0.3-0.4 A, в то время как для осей b и c такие позиции отсутствуют. В направлении a энергия активации Еa = 0.47 эВ и значение ?a(570 К) = 2.10-5 См/см, что соответствует суперионной проводимости
Observation of Mott Transition in VO_2 Based Transistors
An abrupt Mott metal-insulator transition (MIT) rather than the continuous
Hubbard MIT near a critical on-site Coulomb energy U/U_c=1 is observed for the
first time in VO_2, a strongly correlated material, by inducing holes of about
0.018% into the conduction band. As a result, a discontinuous jump of the
density of states on the Fermi surface is observed and inhomogeneity inevitably
occurs. The gate effect in fabricated transistors is clear evidence that the
abrupt MIT is induced by the excitation of holes.Comment: 4 pages, 4 figure
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