A phase-field model of relaxor ferroelectrics based on random field theory

A mechanically coupled phase-field model is proposed for the first time to simulate the peculiar behavior of relaxor ferroelectrics. Based on the random field theory for relaxors, local random fields are introduced to characterize the effect of chemical disorder. This generic model is developed from a thermodynamic framework and the microforce theory and is implemented by a nonlinear finite element method. Simulation results show that the model can reproduce relaxor features, such as domain miniaturization, small remnant polarization and large piezoelectric response. In particular, the influence of random field strength on these features are revealed. Simulation results on domain structure and hysteresis behavior are discussed and compared with related experimental results.Comment: 8 figure

Electronic structures and magnetic orders of Fe-vacancies ordered ternary iron selenides TlFe1.5_{1.5}Se2_2 and AFe1.5_{1.5}Se2_2 (A=K, Rb, or Cs)

By the first-principles electronic structure calculations, we find that the ground state of the Fe-vacancies ordered TlFe$_{1.5}$Se$_2$ is a quasi-two-dimensional collinear antiferromagnetic semiconductor with an energy gap of 94 meV, in agreement with experimental measurements. This antiferromagnetic order is driven by the Se-bridged antiferromagnetic superexchange interactions between Fe moments. Similarly, we find that crystals AFe$_{1.5}$Se$_2$ (A=K, Rb, or Cs) are also antiferromagnetic semiconductors but with a zero-gap semiconducting state or semimetallic state nearly degenerated with the ground states. Thus rich physical properties and phase diagrams are expected.Comment: Add results about AFe$_{1.5}$Se$_2$ (A=K, Rb, or Cs);4 pages and 7 figure