First-principles investigation of ferroelectricity in LaBGeO5

J Phys Condens Matter. 2016 Apr 27;28(16):165901. doi: 10.1088/0953-8984/28/16/165901. Epub 2016 Mar 29.

Abstract

Density functional theory calculations are performed to characterize the structural, electronic and vibrational properties of both the low-temperature ferroelectric and high-temperature paraelectric phases of LaBGeO5. Phonon dispersion calculations for the high-temperature phase reveal an unstable mode whose zone-center eigenvector corresponds to a rigid rotation of the BO4 tetrahedra, in agreement with previous calculations based on a short-range model potential. A possible switching path between two symmetry-equivalent ferroelectric phases that goes through the high-temperature paraelectric phase is identified and used to calculate the spontaneous polarization. The theoretical value for the spontaneous polarization calculated using the modern theory of polarization is 4.9 μC cm(-2) for the PBEsol + U functional, which lies within the experimental range.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.