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)
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
