Skip to main content Accessibility help

The thermodynamic stability of three near-degenerate phases of platinum dioxide

  • Shuping Zhuo (a1) (a2) and Karl Sohlberg (a2)


The thermodynamic stability of the three nearly energy degenerate crystal structures of PtO2 is studied here with first-principles-based calculations of their free energies. For P = 0 the α-(CdI2) structure is the thermodynamically stable phase at low temperature, while the β-(CaCl2) structure is stable at high pressure. The β'-(rutile) structure represents an unstable fixed point on the potential energy surface, or is possibly just barely bound. These results reconcile seemingly contradictory findings and answer longstanding questions about PtO2.



Hide All
1. Sabourault, N., Mignani, G., Wagner, A., and Mioskowski, C., Organic Letters 4(13), 2117 (2002).
2. Jin, Z.S., Xi, C.J., Zeng, Q.M., Yin, F., Zhao, J.Z., and Xue, J.Z., Journal of Molecular Catalysis A-Chemical 191(1), 61 (2003).
3. Maya, L., Riester, L., Thundat, T., and Yust, C.S., Journal of Applied Physics 84(11), 6382 (1998).
4. Muller, O., Roy, R., Journal of the Less-Common Metals 16, 129 (1968).
5. Shishakov, N.A., Soviet Phys.-Cryst., 2, 677 (1957).
6. Busch, R. H., Galloni, E.E., Raskovan, J. and Cairo, A.E., An. Acad. Brasil. Cienc. 24, 185 (1952).
7. Hoekstra, H.R., Siegel, S., and Gallagher, F.X., Adv. Chem. Ser. 98, 39 (1971).
8. Mansour, A.N., Sayers, D.E., Cook, J.W. Jr, Short, D.R., Shannon, R.D., and Katzer, J.R., J. Phys. Chem. 88, 1778 (1984).
9. Shannon, R.D., Solid State Communications 6, 139 (1968).
10. Siegel, S., Hoekstra, H.R., and Tani, B.S., J. Inorg. Nucl. Chem. 31, 3803 (1969).
11. Schwartz, K.B., K.B., , Gillson, J.L., and Shannon, R.D., J. Crystal Growth 60, 251 (1982).
12. Range, K.J., Rau, F., Klement, U., and Heyns, A.M., Mat. Res. Bull. 22, 1541 (1987).
13. Fernandez, M.P.H., Chamberland, B.L., J. Less-Common Metals 99, 99 (1984).
14. Dai, D., Koo, H.J., Whangbo, M.H., Soulard, C., Rocquefelte, X., and Jobic, S., Jouranl of Solid State Chemistry 173, 114 (2003).
15. Soulard, C., Rocquefelte, X., Jobic, S., Dai, D., Koo, H.J., and Whangbo, M.H., Journal of Solid State Chemistry 175(2), 353 (2003).
16. Wu, R.Q., Weber, W.H., Journal of Physics-Condensed Matter 12(30), 6725 (2000).
17. Weber, W.H., Graham, G.W., and Mcbride, J.R., Phys. Rev. B, 42(17), 10969 (1990).
18. Reuter, K., Scheffler, M., Phys. Rev. B 65, 035406 (2002).
19. Kohn, W., Sham, L.J., Phys. Rev. B 140A, 1133 (1965).
20. Perdew, J.P., Phys. Rev. B, 33, 8822 (1986).
21. Perdew, J.P., Wang, Y., Phys. Rev. B 45, 13244 (1992).
22. Paynew, M.C., Teter, M.P., Allan, D.C., Arias, T.A., and Joannopoulos, J.D., Reviews of Modern Physics 64(4), 1045 (1992).
23. Vanderbilt, D., Phys. Rev. B, 41, 7892 (1990).
24. Monkhorst, H.J., Pack, J.D., Phys. Rev. B 13, 5188 (1976).
25. Kubo, R., Nagamiya, T., “Lattice Vibration,” Solid State Physics. (McGraw-Hill Book Co. Inc., 1969) pp.3264.
26. Born, M and Huang, K, Dynamical Theory of Crystal Lattices (Oxford University Press, London, 1954)pp166212.
27. Califano, S., “Vibrational States” (Wiley, 1976) pp.1631.
28. Green, A., Humphreys, J., and Mackenzie, R., Introduction to point defects. (1997).

The thermodynamic stability of three near-degenerate phases of platinum dioxide

  • Shuping Zhuo (a1) (a2) and Karl Sohlberg (a2)


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed