Application of a kohn-sham-like formulation of the self-consistent atomic deformation model
Publication
, Journal Article
Boyer, LL; Stokes, HT; Mehl, MJ
Published in: Ferroelectrics
January 1, 1997
The self-consistent atomic deformation model is applied to compounds selected to illustrate two important features of the model: 1) The formulation of the potential from a Kohn-Sham like variational treatment of the total energy produces atomic energy levels which obey Janak's theorem. This feature is illustrated by results for LaSrCuO4. with the ions constrained to be spherical. 2) The importance of non-spherical distortions of oxygen ions in ferroelectric oxides is demonstrated with results for BaTiO3 and KNbO3. Born effective charges are computed and compared with previous calculations for these compounds and the alkaline earth oxides.
Duke Scholars
Published In
Ferroelectrics
DOI
ISSN
0015-0193
Publication Date
January 1, 1997
Volume
194
Issue
1-4
Start / End Page
173 / 186
Related Subject Headings
- Applied Physics
- 5104 Condensed matter physics
- 3402 Inorganic chemistry
- 0303 Macromolecular and Materials Chemistry
- 0204 Condensed Matter Physics
Citation
APA
Chicago
ICMJE
MLA
NLM
Boyer, L. L., Stokes, H. T., & Mehl, M. J. (1997). Application of a kohn-sham-like formulation of the self-consistent atomic deformation model. Ferroelectrics, 194(1–4), 173–186. https://doi.org/10.1080/00150199708016091
Boyer, L. L., H. T. Stokes, and M. J. Mehl. “Application of a kohn-sham-like formulation of the self-consistent atomic deformation model.” Ferroelectrics 194, no. 1–4 (January 1, 1997): 173–86. https://doi.org/10.1080/00150199708016091.
Boyer LL, Stokes HT, Mehl MJ. Application of a kohn-sham-like formulation of the self-consistent atomic deformation model. Ferroelectrics. 1997 Jan 1;194(1–4):173–86.
Boyer, L. L., et al. “Application of a kohn-sham-like formulation of the self-consistent atomic deformation model.” Ferroelectrics, vol. 194, no. 1–4, Jan. 1997, pp. 173–86. Scopus, doi:10.1080/00150199708016091.
Boyer LL, Stokes HT, Mehl MJ. Application of a kohn-sham-like formulation of the self-consistent atomic deformation model. Ferroelectrics. 1997 Jan 1;194(1–4):173–186.
Published In
Ferroelectrics
DOI
ISSN
0015-0193
Publication Date
January 1, 1997
Volume
194
Issue
1-4
Start / End Page
173 / 186
Related Subject Headings
- Applied Physics
- 5104 Condensed matter physics
- 3402 Inorganic chemistry
- 0303 Macromolecular and Materials Chemistry
- 0204 Condensed Matter Physics