Phys. Rev. Lett. 74, 4067–4070 (1995)First-Principles Determination of Chain-Structure Instability in KNbO3Received 21 December 1994; published in the issue dated 15 May 1995 A complete mapping in the Brillouin zone of the structural instability associated with the ferroelectric phase transitions of KNbO3 has been obtained by first-principles calculations using a linear response approach. The wave-vector dependence of the instability reveals pronounced two-dimensional character, which corresponds to chains oriented along 〈100〉 directions of displaced Nb atoms. The results are discussed in relation to models of the ferroelectric phase transitions. © 1995 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.74.4067
DOI:
10.1103/PhysRevLett.74.4067
PACS:
77.80.-e, 63.20.-e, 64.60.-i
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