Ab initio predictions of ferroelectric ternary fluorides with the LiNbO3 structure.
First-principles periodic density-functional theory calculations suggest ternary fluorides LiMgF3, NaCaF3 and LiNiF3 should adopt the ferroelectric LiNbO3 structure at low temperatures; LiMgF3 and LiNiF3 are predicted to have negative enthalpies of formation from the binary fluorides.
School of Chemistry, University of Bristol, Cantock's Close, Bristol, UK BS8 1TS.
Frederik
F
Claeyssens
Josep M
JM
Oliva
Daniel
D
Sánchez-Portal
Neil L
NL
Allan