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Origin of octahedral tilting in orthorhombic perovskites
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0003-2832-3293
KTH, Superseded Departments, Materials Science and Engineering.
2002 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 66, no 9Article in journal (Refereed) Published
Abstract [en]

The adopted crystal structure of the ABO(3) perovskites is determined by the balance between the interaction of the semicore states of the A and B atoms and oxygen ions. Topological considerations show that the structural setup always stabilizes the cubic phase at large pressures, while small or negative pressures favor nonvanishing octahedral tiltings. As an example, we show that the structural distortion in CaSiO3 perovskite is slightly depressed with hydrostatic pressure, but it increases significantly with increasing volume.

Place, publisher, year, edition, pages
2002. Vol. 66, no 9
Keyword [en]
earths lower mantle, casio3 perovskite, thermal-expansion, ab-initio, stability, prediction, pressure, equation, srzro3, mgsio3
Identifiers
URN: urn:nbn:se:kth:diva-21941DOI: 10.1103/PhysRevB.66.092103ISI: 000178383200003OAI: oai:DiVA.org:kth-21941DiVA: diva2:340639
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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