Physics and Chemistry of Minerals

, volume 32 , issue 2 , pages 146-153

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

Daniel Y. Jung ^{1, 2}

Artem R. Oganov ²

Hide authors affiliations Show authors affiliations: 2 affiliations

Department of Earth Science, ETH Zürich, Institute of Mineralogy and Petrology, Zürich, Switzerland |

Department of Materials, ETH Hönggerberg, Laboratory of Crystallography, Zürich, Switzerland |

Publication type: Journal Article

Publication date: 2005-05-12

Springer Nature

Physics and Chemistry of Minerals

scimago Q3

wos Q3

SJR: 0.443

CiteScore: 2.5

Impact factor: 1.6

ISSN: 03421791, 14322021

DOI: 10.1007/s00269-005-0453-z

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General Materials Science

Geochemistry and Petrology

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.

Found

3 citations

Oganov Artem

🥼 🤝

DSc in Chemistry, professor, professor of the Russian Academy of Sciences

405 publications, 32 067 citations, 96 reviews

h-index: 86

Skolkovo Institute of Science and Technology

1 citation

Litasov Konstantin

302 publications, 7 778 citations, 3 reviews

h-index: 46

Institute for High Pressure Physics of Russian Academy of Sciences

Fersman Mineralogical Museum of the Russian Academy of Sciences

1 citation

Marchenko Ekaterina

PhD in Chemistry

36 publications, 497 citations

h-index: 11

Lomonosov Moscow State University

Density functional theory (DFT)

Machine learning

Perovskite

Polymorphism

Semiconductor Materials Science

Solar energy

The theory of crystal symmetry

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Jung D. Y., Oganov A. R. Ab initio study of the high-pressure behavior of CaSiO3 perovskite // Physics and Chemistry of Minerals. 2005. Vol. 32. No. 2. pp. 146-153.

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Jung D. Y., Oganov A. R. Ab initio study of the high-pressure behavior of CaSiO3 perovskite // Physics and Chemistry of Minerals. 2005. Vol. 32. No. 2. pp. 146-153.

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RIS Copy

TY - JOUR

DO - 10.1007/s00269-005-0453-z

UR - https://doi.org/10.1007/s00269-005-0453-z

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

T2 - Physics and Chemistry of Minerals

AU - Jung, Daniel Y.

AU - Oganov, Artem R.

PY - 2005

DA - 2005/05/12

PB - Springer Nature

SP - 146-153

IS - 2

VL - 32

SN - 0342-1791

SN - 1432-2021

ER -

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@article{2005_Jung,

author = {Daniel Y. Jung and Artem R. Oganov},

title = {Ab initio study of the high-pressure behavior of CaSiO3 perovskite},

journal = {Physics and Chemistry of Minerals},

year = {2005},

volume = {32},

publisher = {Springer Nature},

month = {may},

url = {https://doi.org/10.1007/s00269-005-0453-z},

number = {2},

pages = {146--153},

doi = {10.1007/s00269-005-0453-z}

}

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Jung, Daniel Y., et al. “Ab initio study of the high-pressure behavior of CaSiO3 perovskite.” Physics and Chemistry of Minerals, vol. 32, no. 2, May. 2005, pp. 146-153. https://doi.org/10.1007/s00269-005-0453-z.