(Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations

• Main Authors: R. Kagimura, M. Suewattana, D. J. Singh
• Other Authors: Oak Ridge National Laboratory
• Format: Article
• Published: 2018
• Subjects: Materials Science; Physics and Astronomy
• Online Access: https://repository.li.mahidol.ac.th/handle/123456789/19395
• Institution: Mahidol University

First-principles supercell calculations are used to investigate the lattice distortions in BaZrO3 heavily codoped with K and La. We find that nonferroelectric BaZrO3 can be made ferroelectric in this way. The ferroelectricity is the result of La off-centerings and can be understood using ionic size...