ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
First-principles local density functional approximation (LDA) calculations using the linear-response method are more efficient than are traditional supercell or dielectric matrix techniques for determining phonon spectra and dielectric constants. We have implemented this approach using a linearized-augmented-plane-wave (LAPW) basis, which facilitates such calculations for systems containing transition-metal and other atoms with localized orbitals. The accuracy of the method is illustrated with applications to some semiconductors and ferroelectrics. Theoretical work on the perovskite ferroelectrics has focused on the possible roles of disorder and soft-phonon behavior. A complete mapping in the Brillouin zone (BZ) of the ferroelectric instability of KNbO3 has been carried out, revealing a pronounced two-dimensional character. In real space, this instability corresponds to chains oriented along 〈100〉 directions, of displaced Nb atoms. Such instabilities are discussed in relation to the static chain structures in the eight-site order-disorder model introduced by Comes et al. © 1995 John Wiley & Sons, Inc.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560813
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