R. KagimuraM. SuewattanaD. J. SinghOak Ridge National LaboratoryUniversity of Tennessee, KnoxvilleMahidol University2018-07-122018-07-122008-07-07Physical Review B - Condensed Matter and Materials Physics. Vol.78, No.1 (2008)1550235X109801212-s2.0-47349106945https://repository.li.mahidol.ac.th/handle/20.500.14594/19395First-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 considerations. In particular, size disorder on the perovskite A site suppresses the tendency toward octahedral tilts with substitution of the small La ion. This results in A -site driven ferroelectricity. © 2008 The American Physical Society.Mahidol UniversityMaterials SciencePhysics and AstronomyArticleSCOPUS10.1103/PhysRevB.78.012103