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Ab initio study of the high-pressure behavior of CaSiO3 perovskite

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Abstract

Using density functional simulations, within the generalized gradient approximation and projector-augmented wave method, we study structures and energetics of CaSiO3 perovskite in the pressure range of the Earth’s lower mantle (0–150 GPa). At zero Kelvin temperature the cubic \((Pm\; \bar 3\,m)\) CaSiO3 perovskite structure is unstable in the whole pressure range, at low pressures the orthorhombic (Pnam) structure is preferred. At 14.2 GPa there is a phase transition to the tetragonal (I4/mcm) phase. The CaIrO3-type structure is not stable for CaSiO3. Our results also rule out the possibility of decomposition into oxides.

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Notes

  1. In the atomic units, the unit of lenght is 1bohr=0.529 Å

  2. \(1\,\text{eV}=1.602\times10^{-19}\,\text{J}=96.485\,\text{kJ/mol}\)

  3. f.u=formula unit

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Acknowledgments

We thank W. Steurer, P. Schobinger-Papamantellos, S. Scandolo and G.D. Price for helpful discussions. Shigeaki Ono is thanked for sending us the preprint of his paper. G.D. Price is thanked for giving us the preprint of the paper “Equation of state and stability of CaSiO3 under pressure” by Caracas et al. (2005). We gratefully acknowledge access to supercomputers at CSCS - Centro Svizzero di Calcolo Scientifico and the HP Superdome of ETH Zürich.

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Authors and Affiliations

  1. Department of Earth Science, ETH Zürich, Institute of Mineralogy and Petrology, Sonneggstrasse 5, 8092, Zürich, Switzerland

    Daniel Y. Jung

  2. Department of Materials, ETH Hönggerberg, Laboratory of Crystallography, Wolfgang-Pauli-Strasse 10, 8093, Zürich, Switzerland

    Daniel Y. Jung & Artem R. Oganov

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  1. Daniel Y. Jung
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Correspondence to Daniel Y. Jung.

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Jung, D.Y., Oganov, A.R. Ab initio study of the high-pressure behavior of CaSiO3 perovskite. Phys Chem Minerals 32, 146–153 (2005). https://doi.org/10.1007/s00269-005-0453-z

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