Abstract
We studied crystal structures of potassium niobate (KNbO3) at high pressure bymeans of first-principles self-consistent total-energy calculations within the localdensity approximation using the full-potential linear muffin-tin orbital method.For the first time, we have calculated the atomic equilibrium volume, bulkmodulus, total energy, and transition pressures for KNbO3, covering the fullpressure range for which the above-mentioned experiments have been done. Twopressure-induced transitions are derived theoretically, namely one fromorthorhombic (I) to cubic structure at around 13.2 GPa and a secondfrom cubic to orthorhombic (II) structure at a pressure of 39.7 GPa. Thisfully confirms the recent experiments by Kobayashi et al(Kobayashi Y,Endo S, Ashida T, Ming L C and Kikegawa T 2000 Phys. Rev. 61 5819)
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