High-pressure properties of Na 3ClO anti-perovskite from first principles: An exploratory study

Andrew Chizmeshya, O. F. Sankey, P. F. McMillan

Research output: Chapter in Book/Report/Conference proceedingConference contribution


We present the results of an exploratory theoretical study of Na 3ClO in the anti-perovskite structure. The FLAPW method is used to calculate the static lattice properties, pressure equation of state, and the ferroic F lu phonon frequencies in the cubic Pm3m phase. We also compute the compression behavior of NaCl and Na 2O and find that the lattice energy of Na 3ClO at ambient pressure (static lattice) is only marginally larger than of products, in agreement with experiment. However, detailed calculations reveal M- and R-point phonon instabilities in the ideal cubic phase and suggest the existence of lower symmetry structure involving slight rotations of ONa 6 octahedra.

Original languageEnglish (US)
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsN.M. Rodrigues, S.L. Soled, J. Hrbek
Number of pages6
StatePublished - 1998
EventProceedings of the 1997 MRS Fall Symposium - Boston, MA, USA
Duration: Dec 2 1997Dec 4 1997


OtherProceedings of the 1997 MRS Fall Symposium
CityBoston, MA, USA

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials


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