Comparison of the Electronic Structures and Energetics of Ferroelectric LiNbO3 and LiTaO3

Abstract

This paper explains the origin of the ferroelectric instability in LiNbO3 and LiTaO3 and compares the electronic structures and energetics of the two materials.

31 pages, 11 Postscript figures

References in corpus (2)

• Phase transitions in BaTiO${}_3$ from first principles
• Phonon Properties of Knbo3 and Ktao3 from First-Principles Calculations

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