Electronic Properties of NaCdF3: A First-Principles Prediction

Authors

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

Document Type

Article

Publication Date

1-1-2004

Publication Title

Physical Review B

Volume

06

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.

Comments

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

Recommended Citation

Duan, Chun-Gang; Mei, Wai-Ning; Liu, Jianjun; Yin, Wei-Guo; Hardy, John R.; Smith, Robert W.; Mehl, M. J.; and Boyer, L. L., "Electronic Properties of NaCdF3: A First-Principles Prediction" (2004). Physics Faculty Publications. 13.
https://digitalcommons.unomaha.edu/physicsfacpub/13