Phase stability of the SrMnO3 hexagonal perovskite system at high pressure and temperature (Articolo in rivista)

Type
Label
  • Phase stability of the SrMnO3 hexagonal perovskite system at high pressure and temperature (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.90.214101 (literal)
Alternative label
  • Morten Bormann Nielsen Davide Ceresoli Paraskevas Parisiades Vitali B. Prakapenka Tony Yu Yanbin Wang Martin Bremholm (2014)
    Phase stability of the SrMnO3 hexagonal perovskite system at high pressure and temperature
    in Physical review. B, Condensed matter and materials physics (Online)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Morten Bormann Nielsen Davide Ceresoli Paraskevas Parisiades Vitali B. Prakapenka Tony Yu Yanbin Wang Martin Bremholm (literal)
Pagina inizio
  • 214101-1 (literal)
Pagina fine
  • 214101-10 (literal)
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  • 90 (literal)
Rivista
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  • 10 (literal)
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  • 214101 (literal)
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  • Center for Materials Crystallography (CMC), Department of Chemistry and iNANO, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark Center for Materials Crystallography and Institute of Molecular Science and Technology (CNR-ISTM), via Golgi 19, 20133 Milano, Italy European Synchrotron Radiation Facility, Beamline ID27, 71 Avenue des Martyrs, CS 40220, 38043 Grenoble Cedex 9, France Center for Advanced Radiation Sources, The University of Chicago, 5640 S. Ellis Ave., Chicago, Illinois 60637, USA Center for Advanced Radiation Sources, The University of Chicago, 5640 S. Ellis Ave., Chicago, Illinois 60637, USA Center for Materials Crystallography (CMC), Department of Chemistry and iNANO, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark (literal)
Titolo
  • Phase stability of the SrMnO3 hexagonal perovskite system at high pressure and temperature (literal)
Abstract
  • SrMnO 3 is a perovskite compound which, unlike most perovskites, can be synthesized in three different but closely related polymorphs. In this paper, an experimental equation of state of the 6H polymorph is reported. The experimentally determined bulk modulus of SrMnO 3 increases from 115.6(11) GPa in the 4H polymorph to 143.7(17) GPa in the 6H polymorph, while density functional theory (DFT) calculations predict a further increase to 172.5(4) GPa in the 3C polymorph. In situ observations of transformations between the three known polymorphs, under high pressure and high temperature conditions, are also reported. The results are compared with extensive DFT calculations and literature, and it is demonstrated that the 6H polymorph is the thermodynamically stable phase between 5.9(3) and 18.1(2) GPa at 0 K. The effect of possible oxygen substoichiometry is also explored, using DFT. Finally, the findings are combined with the existing knowledge of the phase behavior in this system to outline where further knowledge needs to be collected before a pressure/temperature (PT) phase diagram can be constructed for this system. (literal)
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