Electronic properties of NaCdF3 : A first-principles prediction
Publication
, Journal Article
Duan, CG; Mei, WN; Liu, J; Yin, WG; Hardy, JR; Smith, RW; Mehl, MJ; Boyer, LL
Published in: Physical Review B - Condensed Matter and Materials Physics
January 8, 2004
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 ≈60meV lower than the sum of those of the constituents, NaF and CdF2, implying chemical stability. © 2004 The American Physical Society.
Duke Scholars
Published In
Physical Review B - Condensed Matter and Materials Physics
DOI
EISSN
1550-235X
ISSN
1098-0121
Publication Date
January 8, 2004
Volume
69
Issue
3
Related Subject Headings
- Fluids & Plasmas
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences
Citation
APA
Chicago
ICMJE
MLA
NLM
Duan, C. G., Mei, W. N., Liu, J., Yin, W. G., Hardy, J. R., Smith, R. W., … Boyer, L. L. (2004). Electronic properties of NaCdF3 : A first-principles prediction. Physical Review B - Condensed Matter and Materials Physics, 69(3). https://doi.org/10.1103/PhysRevB.69.033102
Duan, C. G., W. N. Mei, J. Liu, W. G. Yin, J. R. Hardy, R. W. Smith, M. J. Mehl, and L. L. Boyer. “Electronic properties of NaCdF3 : A first-principles prediction.” Physical Review B - Condensed Matter and Materials Physics 69, no. 3 (January 8, 2004). https://doi.org/10.1103/PhysRevB.69.033102.
Duan CG, Mei WN, Liu J, Yin WG, Hardy JR, Smith RW, et al. Electronic properties of NaCdF3 : A first-principles prediction. Physical Review B - Condensed Matter and Materials Physics. 2004 Jan 8;69(3).
Duan, C. G., et al. “Electronic properties of NaCdF3 : A first-principles prediction.” Physical Review B - Condensed Matter and Materials Physics, vol. 69, no. 3, Jan. 2004. Scopus, doi:10.1103/PhysRevB.69.033102.
Duan CG, Mei WN, Liu J, Yin WG, Hardy JR, Smith RW, Mehl MJ, Boyer LL. Electronic properties of NaCdF3 : A first-principles prediction. Physical Review B - Condensed Matter and Materials Physics. 2004 Jan 8;69(3).
Published In
Physical Review B - Condensed Matter and Materials Physics
DOI
EISSN
1550-235X
ISSN
1098-0121
Publication Date
January 8, 2004
Volume
69
Issue
3
Related Subject Headings
- Fluids & Plasmas
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences