Why is NaNbO3 the most complicated perovskite structure?

POSTER

Abstract

Sodium niobate (NaNbO3) is known to have unusual complex sequences of phase transitions when varying temperature and pressure. Such sequences result in the formation of various and rather different phases, including ferroelectric states, nanotwins and purely antiferrodistortive phases. The motivation of our work is to explain the microscopic origins of such complexity, by performing and analyzing first principles simulations (with different functionals) as well as effective Hamiltonian simulations. As we will see, very subtle and field-controllable competitions are in play in NaNbO3, which is promising to design new functionalities.

Presenters

  • Yali Yang

    Physics, Shanghai University, Physics Department, Shanghai University

Authors

  • Yali Yang

    Physics, Shanghai University, Physics Department, Shanghai University

  • laurent bellaiche

    University of Arkansas, Physics, University of Arkansas, Univ of Arkansas-Fayetteville

  • Wei Ren

    Shanghai Univ, Physics, Shanghai University, Department of Physics, Shanghai University, Department of Physics, International Center of Quantum and Molecular Structures, and Materials Genome Institute, Shanghai University, Shanghai University