Electronic Properties of NaCdF₃: A First-Principles Prediction

Authors

Chun-gang Duan, University of Nebraska at OmahaFollow
Wai-Ning Mei, University of Nebraska at OmahaFollow
Jianjun Liu, University of Nebraska at Omaha, Omaha, Nebraska
Wei-Guo Yin, University of Nebraska at Omaha, Omaha, Nebraska
John R. Hardy, University of Nebraska - LincolnFollow
R. W. Smith, University of Nebraska at OmahaFollow
M. J. Mehl, Naval Research Laboratory, Washington, D.C.
L. L. Boyer, Naval Research Laboratory, Washington, D.C.

Date of this Version

2004

Comments

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

Abstract

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.