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High-Pressure Properties of Na3ClO Anti-perovskite from First Principles: an exploratory study

Published online by Cambridge University Press:  10 February 2011

A. V. G. Chizmeshya ,
O. F. Sankey  and
P. F. McMillan
A. V. G. Chizmeshya
Affiliation:
Materials Research Science and Engineering Center, Arizona State University, Tempe AZ, 85287–1604.
O. F. Sankey
Affiliation:
Materials Research Science and Engineering Center, Arizona State University, Tempe AZ, 85287–1604.
P. F. McMillan
Affiliation:
Materials Research Science and Engineering Center, Arizona State University, Tempe AZ, 85287–1604.
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Abstract

We present the results of an exploratory theoretical study of Na3ClO in the anti-perovskite structure. The FLAPW method is used to calculate the static lattice properties, pressure equation of state, and the ferroic Flu phonon frequencies in the cubic PmSm phase. We also compute the compression behavior of NaCl and Na2O and find that the lattice energy of Na3ClO 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 ONa6 octahedra.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 499: Symposium DD – High Pressure Materials Research , 1997 , 167
Copyright
Copyright © Materials Research Society 1998

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References

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