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Equation of state of CaMnO3: a combined experimental and computational study

Paszkowicz, Wojciech ; Woodley, Scott M. ; Piszora, Pawel ; Bojanowski, Bohdan ; Pietosa, Jaroslaw ; Cerenius, Yngve LU ; Carlson, Stefan LU and Martin, Christine (2013) In Applied Physics A: Materials Science & Processing 112(4). p.839-845
Abstract
Elastic properties of CaMnO3 are of primary importance in the science and technology of CaMnO3-based perovskites. From X-ray diffraction experiments performed at pressures up to 100 kbar using a diamond-anvil cell to hydrostatically compress our sample, a bulk modulus, K (0), of 1734(96) kbar was obtained after fitting parameters to the third-order Birch-Murnaghan equation of state. Mean field, semiclassical simulations predict, for the first time, the third-order equation-of-state parameters and show how the bulk modulus increases with pressure (the zero pressure value being 2062.1 kbar) and decreases with the extent of nonstoichiometry caused by the formation of oxygen vacancies. These trends are amplified for the shear modulus. A more... (More)
Elastic properties of CaMnO3 are of primary importance in the science and technology of CaMnO3-based perovskites. From X-ray diffraction experiments performed at pressures up to 100 kbar using a diamond-anvil cell to hydrostatically compress our sample, a bulk modulus, K (0), of 1734(96) kbar was obtained after fitting parameters to the third-order Birch-Murnaghan equation of state. Mean field, semiclassical simulations predict, for the first time, the third-order equation-of-state parameters and show how the bulk modulus increases with pressure (the zero pressure value being 2062.1 kbar) and decreases with the extent of nonstoichiometry caused by the formation of oxygen vacancies. These trends are amplified for the shear modulus. A more accurate model that allows for the explicit reduction of Mn ions, or localization of excess electrons, yields qualitatively similar results. The experimental and calculated axial ratios show the same trends in their variation with rising pressure. (Less)
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Applied Physics A: Materials Science & Processing
volume
112
issue
4
pages
839 - 845
publisher
Springer
external identifiers
  • wos:000322670700006
  • scopus:84881556020
ISSN
1432-0630
DOI
10.1007/s00339-013-7577-7
language
English
LU publication?
yes
id
137caa48-bfb4-4dd3-b17c-65e7efdb1f71 (old id 4042649)
date added to LUP
2016-04-01 10:37:31
date last changed
2022-02-25 03:28:51
@article{137caa48-bfb4-4dd3-b17c-65e7efdb1f71,
  abstract     = {{Elastic properties of CaMnO3 are of primary importance in the science and technology of CaMnO3-based perovskites. From X-ray diffraction experiments performed at pressures up to 100 kbar using a diamond-anvil cell to hydrostatically compress our sample, a bulk modulus, K (0), of 1734(96) kbar was obtained after fitting parameters to the third-order Birch-Murnaghan equation of state. Mean field, semiclassical simulations predict, for the first time, the third-order equation-of-state parameters and show how the bulk modulus increases with pressure (the zero pressure value being 2062.1 kbar) and decreases with the extent of nonstoichiometry caused by the formation of oxygen vacancies. These trends are amplified for the shear modulus. A more accurate model that allows for the explicit reduction of Mn ions, or localization of excess electrons, yields qualitatively similar results. The experimental and calculated axial ratios show the same trends in their variation with rising pressure.}},
  author       = {{Paszkowicz, Wojciech and Woodley, Scott M. and Piszora, Pawel and Bojanowski, Bohdan and Pietosa, Jaroslaw and Cerenius, Yngve and Carlson, Stefan and Martin, Christine}},
  issn         = {{1432-0630}},
  language     = {{eng}},
  number       = {{4}},
  pages        = {{839--845}},
  publisher    = {{Springer}},
  series       = {{Applied Physics A: Materials Science & Processing}},
  title        = {{Equation of state of CaMnO3: a combined experimental and computational study}},
  url          = {{http://dx.doi.org/10.1007/s00339-013-7577-7}},
  doi          = {{10.1007/s00339-013-7577-7}},
  volume       = {{112}},
  year         = {{2013}},
}