Research Papers in Physics and Astronomy


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Published in Phys. Rev. B 69, 033102 (2004). Copyright © 2004 The American Physical Society. Used by permission.


Based on first-principles total energy calculations, we predict that NaCdF3 could be formed in a ferroelectric crystal structure. Using a symmetry guided search with structure optimization, we found two ferroelectric structures, nearly degenerate in energy, competing for the ground state: a rhombohedral structure with space group R3c and an orthorhombic structure with space group Pna21. The energies of both structures are ≈60 meV lower than the sum of those of the constituents, NaF and CdF2, implying chemical stability.

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