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Model structure of perovskites: cubic-orthorhombic phase transition
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0003-2832-3293
KTH, Superseded Departments, Materials Science and Engineering.
2002 (English)In: Computational materials science, ISSN 0927-0256, Vol. 25, no 4, 615-621 p.Article in journal (Refereed) Published
Abstract [en]

We extend the revised global parametrization method (revGPM) of orthorhombic perovskites with Pbnm symmetry to describe the changes in the lattice parameters and internal atomic coordinates within a broad range of structural distortions, including the vicinity of the orthorhombic-cubic phase transition. The applicability of the revGPM in the prediction of the evolution of the structural parameters under increasing hydrostatic pressure is demonstrated through test calculations performed for geophysically important perovskites. The present results are compared with the available theoretical and experimental data.

Place, publisher, year, edition, pages
2002. Vol. 25, no 4, 615-621 p.
Keyword [en]
muffin-tin orbitals, earths lower mantle, casio3 perovskite, scalo3 perovskite, ground-state, electron-gas, ab-initio, stability, mgsio3, equation
URN: urn:nbn:se:kth:diva-22058ISI: 000179332800014OAI: diva2:340756
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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Vitos, LeventeJohansson, Börje
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