Stability of alkali-metal oxides as a function of pressure: Theoretical 
calculations

Čančarević, Ž.; Schön, J. C.; Jansen, M.

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Stability of alkali-metal oxides as a function of pressure: Theoretical calculations

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Schön, J. C.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanoscale Science (Klaus Kern), Max Planck Institute for Solid State Research, Max Planck Society;

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Jansen, M.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Čančarević, Ž., Schön, J. C., & Jansen, M. (2006). Stability of alkali-metal oxides as a function of pressure: Theoretical calculations. Physical Review B, 73(22): 224114.

Cite as: https://hdl.handle.net/21.11116/0000-000F-0139-0

Abstract

We investigate the regions of thermodynamic stability of possible
modifications of the alkali oxides M2O as a function of pressure and
type of alkali metal (M=Li,Na,K,Rb,Cs). The results are in good
agreement with experiment at standard pressure, and we find that at
elevated pressures, all systems should exhibit a transition from the
experimentally observed modifications (CaF2- and CdCl2-type) to one or
more high-pressure modifications exhibiting structures belonging to the
extended cotunnite family, e.g., the high-pressure (hp)-BaF2-, the
PbCl2-, the gamma-US2-, or the Theta-Ni2Si-type. Metastable
modifications that would be stable at sufficiently large negative
pressures exhibit the CaCl2- or the CdCl2-structure type.