High-pressure structure of ScAlO3 perovskite

Blanka Magyari-Köpe, L. Vitos, B. Johansson, J. Kollár

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Total energy calculations performed for ScAlO3 perovskite, using the global parametrization method (GPM) in conjunction with the exact muffin-tin orbitals theory, show that the orthorhombic Pbnm structure remains stable relative to the cubic structure for pressures up to 150 GPa. The slightly larger compressibility of AlO6 octahedra relative to the ScO12 polyhedra is reflected in increasing polyhedral volume ratio, VSc/VAl and in a moderate reduction of the orthorhombic distortion with hydrostatic pressure. This observation indicates limitations in the structural analogy between ScAlO3 and the geophysically important MgSiO3 perovskite.

Original languageEnglish
Pages (from-to)1
Number of pages1
JournalJournal of Geophysical Research: Space Physics
Volume107
Issue number7
Publication statusPublished - Jul 10 2002

Fingerprint

perovskite
polyhedrons
hydrostatic pressure
compressibility
tin
muffins
orbitals
Tin
Hydrostatic pressure
Compressibility
energy
methodology
calculation
method

Keywords

  • Ab initio
  • Global parametrization methods
  • High pressure
  • Perovskite
  • ScAlO

ASJC Scopus subject areas

  • Earth and Planetary Sciences (miscellaneous)
  • Atmospheric Science
  • Geochemistry and Petrology
  • Geophysics
  • Oceanography
  • Space and Planetary Science
  • Astronomy and Astrophysics

Cite this

High-pressure structure of ScAlO3 perovskite. / Magyari-Köpe, Blanka; Vitos, L.; Johansson, B.; Kollár, J.

In: Journal of Geophysical Research: Space Physics, Vol. 107, No. 7, 10.07.2002, p. 1.

Research output: Contribution to journalArticle

Magyari-Köpe, B, Vitos, L, Johansson, B & Kollár, J 2002, 'High-pressure structure of ScAlO3 perovskite', Journal of Geophysical Research: Space Physics, vol. 107, no. 7, pp. 1.
Magyari-Köpe, Blanka ; Vitos, L. ; Johansson, B. ; Kollár, J. / High-pressure structure of ScAlO3 perovskite. In: Journal of Geophysical Research: Space Physics. 2002 ; Vol. 107, No. 7. pp. 1.
@article{389c0b3c5a8f407e922adc152e7a321a,
title = "High-pressure structure of ScAlO3 perovskite",
abstract = "Total energy calculations performed for ScAlO3 perovskite, using the global parametrization method (GPM) in conjunction with the exact muffin-tin orbitals theory, show that the orthorhombic Pbnm structure remains stable relative to the cubic structure for pressures up to 150 GPa. The slightly larger compressibility of AlO6 octahedra relative to the ScO12 polyhedra is reflected in increasing polyhedral volume ratio, VSc/VAl and in a moderate reduction of the orthorhombic distortion with hydrostatic pressure. This observation indicates limitations in the structural analogy between ScAlO3 and the geophysically important MgSiO3 perovskite.",
keywords = "Ab initio, Global parametrization methods, High pressure, Perovskite, ScAlO",
author = "Blanka Magyari-K{\"o}pe and L. Vitos and B. Johansson and J. Koll{\'a}r",
year = "2002",
month = "7",
day = "10",
language = "English",
volume = "107",
pages = "1",
journal = "Journal of Geophysical Research",
issn = "0148-0227",
publisher = "American Geophysical Union",
number = "7",

}

TY - JOUR

T1 - High-pressure structure of ScAlO3 perovskite

AU - Magyari-Köpe, Blanka

AU - Vitos, L.

AU - Johansson, B.

AU - Kollár, J.

PY - 2002/7/10

Y1 - 2002/7/10

N2 - Total energy calculations performed for ScAlO3 perovskite, using the global parametrization method (GPM) in conjunction with the exact muffin-tin orbitals theory, show that the orthorhombic Pbnm structure remains stable relative to the cubic structure for pressures up to 150 GPa. The slightly larger compressibility of AlO6 octahedra relative to the ScO12 polyhedra is reflected in increasing polyhedral volume ratio, VSc/VAl and in a moderate reduction of the orthorhombic distortion with hydrostatic pressure. This observation indicates limitations in the structural analogy between ScAlO3 and the geophysically important MgSiO3 perovskite.

AB - Total energy calculations performed for ScAlO3 perovskite, using the global parametrization method (GPM) in conjunction with the exact muffin-tin orbitals theory, show that the orthorhombic Pbnm structure remains stable relative to the cubic structure for pressures up to 150 GPa. The slightly larger compressibility of AlO6 octahedra relative to the ScO12 polyhedra is reflected in increasing polyhedral volume ratio, VSc/VAl and in a moderate reduction of the orthorhombic distortion with hydrostatic pressure. This observation indicates limitations in the structural analogy between ScAlO3 and the geophysically important MgSiO3 perovskite.

KW - Ab initio

KW - Global parametrization methods

KW - High pressure

KW - Perovskite

KW - ScAlO

UR - http://www.scopus.com/inward/record.url?scp=0037055362&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037055362&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0037055362

VL - 107

SP - 1

JO - Journal of Geophysical Research

JF - Journal of Geophysical Research

SN - 0148-0227

IS - 7

ER -