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Article
First-Principles Investigation of Ferroelectricity in LaBGeO₅
Journal of Physics: Condensed Matter
  • Brian J. Demaske
  • Aleksandr V. Chernatynskiy, Missouri University of Science and Technology
  • Simon R. Phillpot
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.

Department(s)
Physics
Research Center/Lab(s)
Center for High Performance Computing Research
Keywords and Phrases
  • Calculations,
  • Electronic Properties,
  • Ferroelectricity,
  • Phase Transitions,
  • Polarization,
  • Temperature,
  • Borogermanate,
  • Ferroelectric Phasis,
  • First-Principles Investigations,
  • High Temperature Phase,
  • Modern Theory of Polarization,
  • Paraelectric Phasis,
  • Spontaneous Polarizations,
  • Vibrational Properties,
  • Density Functional Theory,
  • Density Functional Theory,
  • Lanthanum Borogermanate
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2016 Institute of Physics - IOP Publishing, All rights reserved.
Publication Date
5-1-2016
Publication Date
01 May 2016
Citation Information
Brian J. Demaske, Aleksandr V. Chernatynskiy and Simon R. Phillpot. "First-Principles Investigation of Ferroelectricity in LaBGeO₅" Journal of Physics: Condensed Matter Vol. 28 Iss. 16 (2016) ISSN: 0953-8984
Available at: http://works.bepress.com/aleksandr-chernatynskiy/18/