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.

Document Type

Article

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.