FWP executive summaries, Basic Energy Sciences Materials Sciences Programs (SNL/NM)

The BES Materials Sciences Program has the central theme of Scientifically Tailored Materials. The major objective of this program is to combine Sandia`s expertise and capabilities in the areas of solid state sciences, advanced atomic-level diagnostics and materials synthesis and processing science to produce new classes of tailored materials as well as to enhance the properties of existing materials for US energy applications and for critical defense needs. Current core research in this program includes the physics and chemistry of ceramics synthesis and processing, the use of energetic particles for the synthesis and study of materials, tailored surfaces and interfaces for materials applications, chemical vapor deposition sciences, artificially-structured semiconductor materials science, advanced growth techniques for improved semiconductor structures, transport in unconventional solids, atomic-level science of interfacial adhesion, high-temperature superconductors, and the synthesis and processing of nano-size clusters for energy applications. In addition, the program includes the following three smaller efforts initiated in the past two years: (1) Wetting and Flow of Liquid Metals and Amorphous Ceramics at Solid Interfaces, (2) Field-Structured Anisotropic Composites, and (3) Composition-Modulated Semiconductor Structures for Photovoltaic and Optical Technologies. The latter is a joint effort with the National Renewable Energy Laboratory. Separate summaries are given of individual research areas

FWP executive summaries: Basic energy sciences materials sciences programs

This report provides an Executive Summary of the various elements of the Materials Sciences Program which is funded by the Division of Materials Sciences, Office of Basic Energy Sciences, U.S. Department of Energy at Sandia National Laboratories, New Mexico

High pressure phases in highly piezoelectric Pb(Zr0.52Ti0.48)O3

Two novel room-temperature phase transitions are observed, via synchrotron x-ray diffraction and Raman spectroscopy, in the Pb(Zr0.52Ti0.48)O3 alloy under hydrostatic pressures up to 16 GPa. A monoclinic (M)-to-rhombohedral (R1) phase transition takes place around 2-3 GPa, while this R1 phase transforms into another rhombohedral phase, R2, at about 6-7 GPa. First-principles calculations assign the R3m and R3c symmetry to R1 and R2, respectively, and reveal that R2 acts as a pressure-induced structural bridge between the polar R3m and a predicted antiferrodistortive R-3c phase.Comment: REVTeX, 4 pages with 3 figures embedded. Figs 1 and 3 in colo

Coexistence of the Critical Slowing Down and Glassy Freezing in Relaxor Ferroelectrics

We have developed a dynamical model for the dielectric response in relaxor ferroelectrics which explicitly takes into account the coexistence of the critical slowing down and glassy freezing. The application of the model to the experiment in PMN allowed for the reconstruction of the nonequilibrium spin glass state order parameter and its comparison with the results of recent NMR experiment (Blinc et al., Phys. Rev. Lett. 83, No. 2 (1999)). It is shown that the degree of the local freezing is rather small even at temperatures where the field-cooled permittivity exceeds the frequency dependent permittivity by an order of magnitude. This observation indicates the significant role of the critical slowing down (accompanying the glass freezing) in the system dynamics. Also the theory predicts an important interrelationship between the frequency dependent permittivity and the zero-field-cooled permittivity, which proved to be consistent with the experiment in PMN (A. Levstik et. al., Phys. Rev. B 57, 11204 (1998))

Invariance of Charge of Laughlin Quasiparticles

A Quantum Antidot electrometer has been used in the first direct observation of the fractionally quantized electric charge. In this paper we report experiments performed on the integer i = 1, 2 and fractional f = 1/3 quantum Hall plateaus extending over a filling factor range of at least 27%. We find the charge of the Laughlin quasiparticles to be invariantly e/3, with standard deviation of 1.2% and absolute accuracy of 4%, independent of filling, tunneling current, and temperature.Comment: 4 pages, 5 fig

Influence of uniaxial tensile stress on the mechanical and piezoelectric properties of short-period ferroelectric superlattice

Tetragonal ferroelectric/ferroelectric BaTiO3/PbTiO3 superlattice under uniaxial tensile stress along the c axis is investigated from first principles. We show that the calculated ideal tensile strength is 6.85 GPa and that the superlattice under the loading of uniaxial tensile stress becomes soft along the nonpolar axes. We also find that the appropriately applied uniaxial tensile stress can significantly enhance the piezoelectricity for the superlattice, with piezoelectric coefficient d33 increasing from the ground state value by a factor of about 8, reaching 678.42 pC/N. The underlying mechanism for the enhancement of piezoelectricity is discussed

Reversible Pressure-Induced Amorphization in Solid C70 : Raman and Photoluminescence Study

We have studied single crystals of $C_{70}$ by Raman scattering and photoluminescence in the pressure range from 0 to 31.1 GPa. The Raman spectrum at 31.1 GPa shows only a broad band similar to that of the amorphous carbon without any trace of the Raman lines of $C_{70}$. After releasing the pressure from 31.1 GPa, the Raman and the photoluminescence spectra of the recovered sample are that of the starting $C_{70}$ crystal. These results indicate that the $C_{70}$ molecules are stable upto 31.1 GPa and the amorphous carbon high pressure phase is reversible, in sharp contrast to the results on solid $C_{60}$. A qualitative explaination is suggested in terms of inter- versus intra-molecular interactions.Comment: To appear in Phys. Rev. Lett., 12 pages, RevTeX (preprint format), 3 figures available upon reques

Quantum phase transitions and thermodynamic properties in highly anisotropic magnets

The systems exhibiting quantum phase transitions (QPT) are investigated within the Ising model in the transverse field and Heisenberg model with easy-plane single-site anisotropy. Near QPT a correspondence between parameters of these models and of quantum phi^4 model is established. A scaling analysis is performed for the ground-state properties. The influence of the external longitudinal magnetic field on the ground-state properties is investigated, and the corresponding magnetic susceptibility is calculated. Finite-temperature properties are considered with the use of the scaling analysis for the effective classical model proposed by Sachdev. Analytical results for the ordering temperature and temperature dependences of the magnetization and energy gap are obtained in the case of a small ground-state moment. The forms of dependences of observable quantities on the bare splitting (or magnetic field) and renormalized splitting turn out to be different. A comparison with numerical calculations and experimental data on systems demonstrating magnetic and structural transitions (e.g., into singlet state) is performed.Comment: 46 pages, RevTeX, 6 figure

First-principles study of the ferroelastic phase transition in CaCl_2

First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In accord with experiment, the energy map of CaCl_2 has the typical features of a pseudoproper ferroelastic with an optical instability as ultimate origin of the phase transition. This unstable optic mode is close to a pure rigid unit mode of the framework of chlorine atoms and has a negative Gruneisen parameter. The ab-initio ground state agrees fairly well with the experimental low temperature structure extrapolated at 0K. The calculated energy map around the ground state is interpreted as an extrapolated Landau free-energy and is successfully used to explain some of the observed thermal properties. Higher-order anharmonic couplings between the strain and the unstable optic mode, proposed in previous literature as important terms to explain the soft-phonon temperature behavior, are shown to be irrelevant for this purpose. The LAPW method is shown to reproduce the plane-wave results in CaCl_2 within the precision of the calculations, and is used to analyze the relative stability of different phases in CaCl_2 and the chemically similar compound SrCl_2.Comment: 9 pages, 6 figures, uses RevTeX

Electronic structure of fluorides: general trends for ground and excited state properties

The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated for the cubic structures $CaF_{2}$,$SrF_{2}$, $BaF_{2}$, $CdF_{2}$, $HgF_{2}$, $\beta$-$PbF_{2}$, using a plane waves expansion of the wave functions, show good comparison with existing experimental data and previous theoretical results. The electronic density of states at the gap region for all the compounds and their energy-band structure have been calculated and compared with the existing data in the literature. General trends for the ground-state parameters, the electronic energy-bands and transition energies for all the fluorides considered are given and discussed in details. Moreover, for the first time results for $HgF_{2}$ have been presented