Change search
ReferencesLink to record
Permanent link

Direct link
Pressure-induced phase transitions of KNbO3
KTH, Superseded Departments, Materials Science and Engineering.
2002 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 14, no 44, 10873-10877 p.Article in journal (Refereed) Published
Abstract [en]

We studied crystal structures of potassium niobate (KNbO3) at high pressure by means of first-principles self-consistent total-energy calculations within the local density approximation using the full-potential linear muffin-tin orbital method. For the first time, we have calculated the atomic equilibrium volume, bulk modulus, total energy, and transition pressures for KNbO3, covering the full pressure range for which the above-mentioned experiments have been done. Two pressure-induced transitions are derived theoretically, namely one from orthorhombic (I) to cubic structure at around 13.2 GPa and a second from cubic to orthorhombic (II) structure at a pressure of 39.7 GPa. This fully confirms the recent experiments by Kobayashi et al (Kobayashi Y, Endo S, Ashida T, Ming L C and Kikegawa T 2000 Phys. Rev. 615819).

Place, publisher, year, edition, pages
2002. Vol. 14, no 44, 10873-10877 p.
Keyword [en]
systems, gpa
URN: urn:nbn:se:kth:diva-22094ISI: 000179541700093OAI: diva2:340792
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

Open Access in DiVA

No full text

Search in DiVA

By author/editor
Ahuja, RajeevJohansson, Börje
By organisation
Materials Science and Engineering
In the same journal
Journal of Physics: Condensed Matter

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Total: 16 hits
ReferencesLink to record
Permanent link

Direct link