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The Orthorhombic Phase of CaSiO3 Perovskite

Published online by Cambridge University Press:  01 February 2011

Blanka Magyari-Köpe ,
Levente Vitos ,
Göran Grimvall ,
Börje Johansson  and
János Kollár
Blanka Magyari-Köpe
Affiliation:
Theory of Materials, Physics Department, Royal Institute of Technology, Stockholm Center for Physics, Astronomy and Biotechnology, SE-106 91, Stockholm, Sweden
Levente Vitos
Affiliation:
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44, Stockholm, Sweden Research Institute for Solid State Physics and Optics, H-1525 Budapest, P.O.Box 49, Hungary
Göran Grimvall
Affiliation:
Theory of Materials, Physics Department, Royal Institute of Technology, Stockholm Center for Physics, Astronomy and Biotechnology, SE-106 91, Stockholm, Sweden
Börje Johansson
Affiliation:
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44, Stockholm, Sweden
János Kollár
Affiliation:
Research Institute for Solid State Physics and Optics, H-1525 Budapest, P.O.Box 49, Hungary
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Abstract

Ab initio total energy calculations, combined with the global parametrization method of perovskite structures, are used to investigate the stability of cubic CaSiO3 against octahedral rotations. We propose an equilibrium crystal structure of orthorhombic Pbnm symmetry. The larger compressibility of the SiO6 octahedra relative to the CaO12 polyhedra is reflected in gradual reduction of the orthorhombic distortion with hydrostatic pressure.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 718: Symposium D – Perovskite Materials , 2002 , D6.5
Copyright
Copyright © Materials Research Society 2002

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