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

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

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 proceeding › Conference contribution

Abstract

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 language	English (US)
Title of host publication	Materials Research Society Symposium - Proceedings
Editors	N.M. Rodrigues, S.L. Soled, J. Hrbek
Publisher	MRS
Pages	167-172
Number of pages	6
Volume	499
State	Published - 1998
Event	Proceedings of the 1997 MRS Fall Symposium - Boston, MA, USA Duration: Dec 2 1997 → Dec 4 1997

Other

Other	Proceedings of the 1997 MRS Fall Symposium
City	Boston, MA, USA
Period	12/2/97 → 12/4/97

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials

Cite this

High-pressure properties of Na ₃ClO anti-perovskite from first principles: An exploratory study. / Chizmeshya, Andrew; Sankey, O. F.; McMillan, P. F.
Materials Research Society Symposium - Proceedings. ed. / N.M. Rodrigues; S.L. Soled; J. Hrbek. Vol. 499 MRS, 1998. p. 167-172.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

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abstract = "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. ",

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note = "Proceedings of the 1997 MRS Fall Symposium ; Conference date: 02-12-1997 Through 04-12-1997",

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T2 - Proceedings of the 1997 MRS Fall Symposium

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N2 - 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.

AB - 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.

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VL - 499

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EP - 172

BT - Materials Research Society Symposium - Proceedings

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Y2 - 2 December 1997 through 4 December 1997

ER -

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

Abstract

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