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First Principles Calculation of Oxygen Ordering in YBa2Cu3O7-y

Published online by Cambridge University Press:  16 February 2011

P. A. Sterne  and
L. T. Wille
P. A. Sterne
Affiliation:
Lawrence Livermore National Laboratory, Livermore, CA 94550
L. T. Wille
Affiliation:
Department of Physics, Florida Atlantic University, Boca Raton, FL 33431
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Abstract

We have performed a number of first principles electronic structure calculations for YBa 2Cu 3O7_y with different oxygen orderings and concentrations. The resulting total energies have been used to assess the applicability of some of the proposed models for oxygen ordering in this system. We find that the results are consistent with an Ising-like model with asymmetric next-neighbor interactions between oxygen sites. We determine effective interaction parameters from the first principles calculations and use them to compute the phase diagram for the system, which is in excellent agreement with experiment for the tetragonal-orthorhombic I transition.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 35
Copyright
Copyright © Materials Research Society 1990

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References

REFERENCES

1. Beyers, R. and Shaw, T.M., Solid State Physics 42, 135 (1989)Google Scholar
2. Aligia, A.A., Rojo, A.G. and Alascio, B.R., Phys. Rev. B 38, 6604 (1988)Google Scholar
3. Khachaturyan, A.G. and Morris, J.W. Jr., Phys. Rev. Lett 59,2776 (1988); 61, 215 (1989); A.G. Khachaturyan, S.V. Semenovskaya and J.W. Morris, Jr., Phys. Rev. B 37, 2243 (1988)Google Scholar
4. Khachaturyan, A.G., Semenovskaya, S.V. and Morris, J.W. Jr., presented at the American Physical Society Meeting, Anaheim, CA, March 1990 Google Scholar
5. de Fontaine, D., Wille, L.T. and Moss, S.C., Phys. Rev. B 36, 5709 (1987); L.T. Wille, A. Berera and D. de Fontaine, Phys. Rev. Lett. 60, 1065 (1988)Google Scholar
6. Wille, L.T. and de Fontaine, D., Phys Rev. B 37, 2227 (1988)Google Scholar
7. Wille, L.T., Phase Transitions (in press)Google Scholar
8. Skriver, H.L., The LMTO Method, (Springer Verlag, Berlin, 1984)Google Scholar
9. Santoro, A. in High Tc Superconductivity, edited by Lynn, J.W., (Springer Verlag, Berlin, 1990)Google Scholar
10. Connolly, J.W.D. and Williams, A.R., Phys. Rev. B 39, 5169 (1983)Google Scholar
11. Kikuchi, R., Phys. Rev. 81, 988, (1951)Google Scholar
12. Kubo, Y., Nakabayashi, Y., Tabuchi, J., Yoshitake, T., Ochi, A., Utsumi, K., Igarashi, H. and Yonezawa, M., Jpn. J. Appl. Phys. 26, L1888 (1987)Google Scholar
13. Specht, E.D., Sparks, C.J., Dhere, A.G., Byrnestad, J., Calvin, O.B., Kroger, D.M. and Oye, H.A., Phys. Rev. B 37, 7426 (1988)Google Scholar
14. Jorgensen, J.D., Beno, M.A., Hinks, D.G., Soderholm, L., Volin, K.J., Hitterman, R.L., Grace, J.D., Schuller, I.K., Segre, C.U., Zhang, K. and Kleefisch, M.S., Phys. Rev. B 36, 3608, (1987)Google Scholar
15. O'Bryan, H.M. and Gallagher, P.K., Adv. Ceram. Mater. 2, 640 (1987)Google Scholar
16. Meuffels, P., Rupp, B. and Pörschke, E., Physica C, 156, 441 (1988)Google Scholar
17. Fiory, A.T., Gurvitch, M., Cava, R.J. and Espinosa, G.P., Phys. Rev. B 36, 7262 (1987)Google Scholar