Molecular dynamics simulations of the perovskite oxide KNbO3 are performed with a first-principles effective Hamiltonian. They reveal the prevalence of local polar distortions with short-range chain-like correlations, present even in the paraelectric phase far above Tc. The ordering of these dynamically fluctuating distortions yields the observed temperature sequence of ferroelectric phases. The simulations also reproduce the essential features of diffuse x-ray scattering measurements and the weak temperature dependence of diffuse streak patterns observed by Comes et al. These local distortions suggest an order-disorder character for the transitions. Softening of optical phonon branches is observed in the same simulations not only near q = 0, suggesting a displacive character for the transition, but also over large regions of the Brillouin zone. Dynamic real-space chains thus provide a unified framework for understanding both the order-disorder and displacive characteristics of these phase transitions.
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics