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- Bi2/3 Cu3Ti4O12 (1)
- Conducting Grains (1)
- Debye-like Relaxation (1)
- Dependences of Impedance (1)
- Dielectric Permitivity (1)
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- Electric Modulus (1)
- Fast Ionic Conduction (1)
- Ferroelectric Crystal Structure (1)
- First Principles Total Energy Calculations (1)
- Frequency (1)
- Grain Boundaries (1)
- High Ionic Conductivity (1)
- Large Dielectric Constant (1)
- Lu-Hardy Approach (1)
- Maxwell-Wagner Relaxation (1)
- Modulus Formalisms (1)
- Molecular Dynamics Simulations (1)
- Paddle-Wheel (1)
- Percolation (1)
- Sodium Ions (1)
- Solid Na3PO4 (1)
- Structural Transition and Diffusion (1)
- Structure Optimization (1)
- Symmetry Guided Search (1)
- Temperature (1)
- Transport Mechanism (1)
- Two-Layer Model (1)
Articles 1 - 3 of 3
Full-Text Articles in Physics
Large Dielectric Constant And Maxwell-Wagner Relaxation In Bi2/3cu3ti4o12, Jianjun Liu, Chun-Gang Duan, Wei-Guo Yin, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Large Dielectric Constant And Maxwell-Wagner Relaxation In Bi2/3cu3ti4o12, Jianjun Liu, Chun-Gang Duan, Wei-Guo Yin, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Physics Faculty Publications
We studied frequency and temperature dependences of impedance, electric modulus, and dielectric permittivity of Bi2/3Cu3Ti4O12 in the ranges of 10−1–106 Hz and −150–200 °C, respectively. We first observed two electrical responses in the impedance and modulus formalisms. Then we detected a Debye-like relaxation in the permittivity formalism. Most interestingly, we found that the large dielectric constant of Bi2/3Cu3Ti4O12 is independent of the temperature and frequency below 150°C. The results are interpreted in terms of a two-layer model with conducting grains partitioned from each other by poorly conducting grain boundaries. Using this model, we attributed the two electrical responses in impedance …
Electronic Properties Of Nacdf3: A First-Principles Prediction, Chun-Gang Duan, Wai-Ning Mei, Jianjun Liu, Wei-Guo Yin, John R. Hardy, Robert W. Smith, M. J. Mehl, L. L. Boyer
Electronic Properties Of Nacdf3: A First-Principles Prediction, Chun-Gang Duan, Wai-Ning Mei, Jianjun Liu, Wei-Guo Yin, John R. Hardy, Robert W. Smith, M. J. Mehl, L. L. Boyer
Physics Faculty Publications
Based on first-principles total energy calculations, we predict that NaCdF3 could be formed in a ferroelectric crystal structure. Using a symmetry guided search with structure optimization, we found two ferroelectric structures, nearly degenerate in energy, competing for the ground state: a rhombohedral structure with space group R3c and an orthorhombic structure with space group Pna21. The energies of both structures are '60 meV lower than the sum of those of the constituents, NaF and CdF2, implying chemical stability.
Superionicity In Na3Po4: A Molecular Dynamics Simulation, Wei-Guo Yin, Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Superionicity In Na3Po4: A Molecular Dynamics Simulation, Wei-Guo Yin, Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy
Physics Faculty Publications
Fast ionic conduction in solid Na3PO4 is studied by use of molecular dynamics simulation based on the modified Lu-Hardy approach. We obtain reasonable agreement with experiment for the structural transition and diffusion of the sodium ions. All the sodium ions are found to contribute comparably to the high ionic conductivity. The results of the simulation are discussed in terms of the relative magnitude of the two proposed transport mechanisms: percolation and paddle-wheel. It appears to us that the percolation mechanism dominates the sodium diffusion.