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Communication
Chem. Commun., 2003, 2440 - 2441, DOI: 10.1039/b309000k
Ab initio predictions of ferroelectric ternary fluorides with the LiNbO3 structure
Frederik Claeyssens, Josep M. Oliva, Daniel Sánchez-Portal and Neil L. Allan
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.
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