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doi:10.1016/j.pepi.2006.02.007    
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Copyright © 2006 Published by Elsevier B.V.

Structures and stability of ABO3 orthorhombic perovskites at the Earth's mantle conditions from first-principles theory

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Chang-Ming FangCorresponding Author Contact Information, a, E-mail The Corresponding Author and Rajeev Ahujaa

aCondensed Matter Theory Group, Department of Physics, Uppsala University, Box 530, S-750 21, Uppsala, Sweden


Received 22 June 2005; 
revised 25 January 2006; 
accepted 3 February 2006. 
Available online 3 July 2006.

Abstract

We report first-principles calculations on the structures and stabilities of the ABO3 (A = Mg and Ca; B = Si and Ge) orthorhombic perovskites (OPvs) under high pressures. Calculations have also been performed for CdGeO3 and CdTiO3 OPvs. The calculations showed that MgSiO3, MgGeO3, CaGeO3, CdGeO3 and CdTiO3 OPvs transform to the orthorhombic post-perovskites (OPPvs) at about 101, 47, 55, 78 and 64 GPa, respectively, while CaSiO3 OPv is stable under high pressures. The theoretical results are in good agreement with the available experiments. The lattice distortions with pressure have been studied by analyzing the lattice deviations from the corresponding cubic perovskite (CPv). The lattice distortions increase with pressure for MgSiO3, MgGeO3, CaGeO3 and CdTiO3 OPvs, while CaSiO3 OPv has very small lattice distortions under high-pressures and the lattice distortions of CdGeO3 OPv even decrease with increasing pressure. The OPPvs have large distortions for the a-axis (about −10%).

Keywords: ABO3-perovskite and post-perovskite; Ab initio method; Phase transition; Crystal chemistry

Article Outline

1. Introduction
2. Details of methods
3. Results and discussion
Acknowledgements
References




Corresponding Author Contact InformationCorresponding author. Tel.: +46 18 4713152; fax: +46 18 4713524.

 
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