Hostname: page-component-78c5997874-dh8gc Total loading time: 0 Render date: 2024-11-18T00:15:22.495Z Has data issue: false hasContentIssue false
  • English
  • Français

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.
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Chizmeshya, A.V.G., Wolf, G.H. and McMillan, P.F., Geophys. Res. Lett. 23, p. 2725 (1996). (An erratum is currently in press to correct a typographical error in Table 3 of this letter. The actual ambient pressure displacement patterns of the LAP W Flu modes in CaSiO3 are those given in the present work).Google Scholar
2. Grzechnik, A., Chizmeshya, A.V.G., Wolf, G.H. and McMillan, P.F., J. Phys.: Condens. Matter. (in press).Google Scholar
3. Sabrowsky, H., Paszkowski, K., Reddig, D. and Vogt, P., Z. Naturforsch. Teil B 43, p. 238 (1988).Google Scholar
4. Hippler, K., Sitta, S., Vogt, P. and Sabrowsky, H., Acta. Cryst. C46, p. 736 (1990).Google Scholar
5. Kohnand, W., Sham, L.J., Phys. Rev. 140, p. A1133 (1965).Google Scholar
6. Blaha, P., Schwartz, K., Dufek, P., and Augustyn, R., WIEN95, Technical University of Vienna 1995. Improved and updated Unix version of the original copyrighted WIEN-code, which was published byGoogle Scholar
Blaha, P., Schwartz, K., Sorantin, P., and Trickey, S.B., in Comput. Phys. Commun., 59, p. 399 (1990).Google Scholar
7. Perdew, J.P. and Wang, Y., Phys. Rev. B 45, p. 13244 (1992).Google Scholar
8. Tonkov, E. Y., High Pressure Transformations Handbook, Gordon and Breach Science Publishers, Philadelphia, 1992, p. 265 (and references quoted therein).Google Scholar
9. Dovesi, R., Roetti, C., Freyria-Fava, C., Prencipe, M. and Saunders, V.R., Chem. Phys. 156, p. 11(1991).Google Scholar
10. Zintl, E., Harder, A. and Dauth, B., Z. Elektrochemie 40, p. 588 (1934).Google Scholar
11. Cohen, R.E. and Krakauer, H., Phys. Rev. B. 42, p. 6416 (1990).Google Scholar
12. Postnikov, A.V., Neumann, T. and Borstel, G., Phys. Rev. B 50, p. 758 (1994).Google Scholar