Li Ji-Chao

Thermoelectric properties of Sr0.61Ba0.39Nb2O6−δ ceramics in different oxygen-reduction conditions*

The thermoelectric properties of Sr0.61Ba0.39Nb2O6−δ ceramics, reduced in different conditions, are investigated in the temperature range from 323 K to 1073 K. The electrical transport behaviors of the samples are dominated by the thermal-activated polaron hopping in the low temperature range, the Fermi glass behavior in the middle temperature range, and the Anderson localized behavior in the high temperature range. The thermal conductivity presents a plateau at high-temperatures, indicating a glass-like thermal conduction behavior. Both the thermoelectric power factor and the thermal conductivity increase with the increase of the degree of oxygen-reduction. Taking these two factors into account, the oxygen-reduction can still contribute to promoting the thermoelectric figure of merit. The highest ZT value is obtained to be ~0.19 at 1073 K in the heaviest oxygen reduced sample.The thermoelectric properties of Sr0.61Ba0.39Nb2O6−δ ceramics, reduced in different conditions, are investigated in the temperature range from 323 K to 1073 K. The electrical transport behaviors of the samples are dominated by the thermal-activated polaron hopping in the low temperature range, the Fermi glass behavior in the middle temperature range, and the Anderson localized behavior in the high temperature range. The thermal conductivity presents a plateau at high-temperatures, indicating a glass-like thermal conduction behavior. Both the thermoelectric power factor and the thermal conductivity increase with the increase of the degree of oxygen-reduction. Taking these two factors into account, the oxygen-reduction can still contribute to promoting the thermoelectric figure of merit. The highest ZT value is obtained to be ~0.19 at 1073 K in the heaviest oxygen reduced sample.

Effect of trifluoroethylene monomers on molecular conformation of poly (vinylidene fluoride-trifluoroethylene) copolymer

Hartree–Fock and density functional theory (DFT) methods were employed to study poly (vinylidene fluoride-trifluoroethylene) [P(VDF-TrFE)] molecular chains with different VDF contents. The dependence of dipole moment of P(VDF-TrFE) chains on VDF content obtained from our calculation is in good agreement with the experiment. The TrFE monomer plays an important role in introducing the gauche bond into copolymer chains. A possible mechanism was interpreted.

Ferroelectric Properties of Polycrystalline Ceramics with Dipolar Defect Simulated from the Potts--Ising Model

Physical properties of polycrystalline ferroelectrics including the contributions of the fixed dipolar defects and the average grain size in the Potts-Ising model are simulated by using the Monte Carlo method. Domain pattern, hysteresis loop and switching current of the polarization reversal process are obtained. Two processes are considered in our simulation. In the first one, the grain texture of ferroelectric ceramics are produced from the Potts model, and then the Ising model is implemented in the obtained polycrystalline texture to produce the domain pattern, hysteresis loop and switching current. It is concluded that the defect has the ability to decrease the remnant polarization Pr as well as the coercive field Ec. The back switching is obviously observed after the electric field is off, and it shows some variation after introducing the fixed dipolar defect. Meanwhile, the spike of the switching current is found to lower with the increasing defect concentration and the decreasing average grain size.

Vibrational Modes Analysis of Poly (Vinylidene Fluoride-Trifluoroethylene)

The ground state geometry and vibrational modes of poly (vinylidene fluoride-trifluoroethylene) [P(VDF-TrFE)] molecular chains have been investigated by ab initio molecular orbital calculation. The gauche bonds in P(VDF-TrFE) are introduced by TrFE monomers. The vibrational modes are localized within all-trans segments. These results cause the infrared absorption weaker and diffused, and may be responsible for dielectric relaxation of the copolymers.

Two-dimensional metallic behavior at polar MgO/BaTiO3 (110) interfaces*

The first-principles calculations are employed to investigate the electrical properties of polar MgO/BaTiO3 (110) interfaces. Both n-type and p-type polar interfaces show a two-dimensional metallic behavior. For the n-type polar interface, the interface Ti 3d electrons are the origin of the metallic and magnetic properties. Varying the thickness of BaTiO3 may induce an insulator–metal transition, and the critical thickness is 4 unit cells. For the p-type polar interface, holes preferentially occupy the interface O 2py state, resulting in a conducting interface. The unbalance of the spin splitting of the O 2p states in the interface MgO layer leads to a magnetic moment of about 0.25μ B per O atom at the interface. These results further demonstrate that other polar interfaces, besides LaAlO3/SrTiO3, can show a two-dimensional metallic behavior. It is helpful to fully understand the role of polar discontinuity on the properties of the interface, which widens the field of polar-nonpolar interfaces.

Surface rumpling of cubic CaTiO3 from density functional theory

In this paper, the structure of cubic CaTiO3 (001) surfaces with CaO and TiO2 terminations has been studied from density functional calculations. It has been found that the Ca atom has the largest relaxation for both kinds of terminations, and the rumpling of the CaO-terminated surface is much larger than that of TiO2-terminated surface. Also we have found that the metal atom relaxes much more prominently than the O atom does in each layer. The CaO-terminated surface is slightly more energetically favourable than the TiO2-terminated surface from the analysis of the calculated surface energy.

Enhancement of Thermoelectric Performance of Sr0.9Ba0.1Ti0.8Nb0.2O3 Ceramics by A-Site Cation Nonstoichiometry*

Sr0.9Ba0.1-x Ti0.8Nb0.2 O3 ceramics (x=0, 0.01, 0.02 and 0.05) are prepared by solid state reaction, whose thermoelectric properties are investigated from 323 K to 1073 K. By introducing A-site nonstoichiometry, the absolute See-beck coefficient is enhanced, while the electrical resistivity is surprisingly reduced due to the significantly enhanced carrier mobility. These results are dramatic in thermoelectric materials, effectively enhancing the power factor. Moreover, the thermal conductivity is reduced, thus the thermoelectric performance of Sr0.9Ba0.1 Ti0.8Nb0.2O3 ceramic is significantly enhanced by A-site nonstoichiometry.

Surface rumples and band gap reductions of cubic BaZrO3 （001） surface studied by means of first-principles calculations

Electronic properties of the (001) surface of cubic BaZrO3 with BaO and ZrO2 terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO2-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO2-terminated surface. Results of surface energy calculations reveal that the BaZrO3 surface is likely to be more stable than the PbZrO3 surface.