Year: 1997
Type: preprint
Abstract: In order to arrive at ultimately accurate results available with the LMTO method in the local density approximation, the stability of full-potential LMTO predictions for off-center displacements in KNbO3, as depending on the choice of basis and expansion cutoffs, has been thoroughly investigated. With the calculation setup thus optimized, supercell frozen phonon calculations aimed at the study of the chain-structure instability over the Brillouin zone have been done, and the long-wavelength limit of the LO phonon is discussed.
Source: arXiv (Cornell University)
Authors: Postnikov, A. V., Borstel, G.
Institution: Osnabrück University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2952186227