Physics – Condensed Matter – Materials Science
Scientific paper
1998-03-18
AIP Conference Proceedings 436 (1998) 217
Physics
Condensed Matter
Materials Science
11 pages, 2 figures, uses aipproc.sty. Presented at the Fifth Williamsburg Workshop on First-Principles Calculations for Ferro
Scientific paper
10.1063/1.56274
With the aim to get an insight in the origin of differences in the earlier reported calculation results for KNbO3 and to test the recently proposed implementation of the FP-LMTO method by Methfessel and van Schilfgaarde, we perform a comparative study of the ferroelectric instability in KNbO3 by FP-LMTO and LAPW methods. It is shown that a high precision in the description of the charge density variations over the interstitial region in perovskite materials is essential; the technical limitations of the accuracy of charge-density description apparently accounted for previously reported slight disagreement with the LAPW results. With more accurate description of the charge density by sufficiently fine real-space grid, the results obtained by both methods became almost identical. In order to extract additional information (beyond the harmonic approximation) from the total energy fit obtainable in total-energy calculations, a scheme is proposed to solve the multidimensional vibrational Schroedinger equation in the model of non-interacting anharmonic oscillators via the expansion in hyperspherical harmonics.
Borstel G.
Postnikov Andrei Viktor
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