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First-principles study of dynamical and dielectric properties of tetragonal zirconia

Bibliographic reference Rignanese, Gian-Marco ; Detraux, F ; Gonze, Xavier ; Pasquarello, A. First-principles study of dynamical and dielectric properties of tetragonal zirconia. In: Physical Review B, Vol. 64, no. 13, p. 134301 (2001)
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  1. Advances in Ceramics (1988)
  2. Zirconia ’88: Advances in Zirconia Science and Technology (1989)
  3. Kalkur T.S., Lu Y.C., Electrical characteristics of ZrO2-based metal-insulator-semiconductor structures on p-Si, 10.1016/0040-6090(92)90122-r
  4. Hwang Cheol Seong, Kim Hyeong Joon, Deposition and characterization of ZrO2 thin films on silicon substrate by MOCVD, 10.1557/jmr.1993.1361
  5. Wilk G. D., Wallace R. M., Stable zirconium silicate gate dielectrics deposited directly on silicon, 10.1063/1.125673
  6. Wilk G. D., Wallace R. M., Anthony J. M., Hafnium and zirconium silicates for advanced gate dielectrics, 10.1063/1.371888
  7. Teufer G., The crystal structure of tetragonal ZrO2, 10.1107/s0365110x62003114
  8. ALDEBERT PIERRE, TRAVERSE JEAN-PIERRE, Structure and Ionic Mobility of Zirconia at High Temperature, 10.1111/j.1151-2916.1985.tb15247.x
  9. PERRY C. H., LIU D.-W., INGEL ROBERT P., Phase Characterization of Partially Stabilized Zirconia by Raman Spectroscopy, 10.1111/j.1151-2916.1985.tb10176.x
  10. Lawson Simon, Environmental degradation of zirconia ceramics, 10.1016/0955-2219(95)00035-s
  11. Negita K., Lattice vibrations and cubic to tetragonal phase transition in ZrO2, 10.1016/0001-6160(89)90289-7
  12. Negita Keishi, Takao Hiroshi, Condensations of phonons at the tetragonal to monoclinic phase transition in ZrO2, 10.1016/0022-3697(89)90495-2
  13. Mirgorodsky A. P., Smirnov M. B., Quintard P. E., Merle-Méjean T., Strain-induced destabilization of crystals: Lattice dynamics of the cubic-tetragonal phase transition inZrO2, 10.1103/physrevb.52.9111
  14. Mirgorodsky A. P., Smirnov M. B., Quintard P. E., Lattice-dynamical study of the cubic-tetragonal-monoclinic transformations of zirconia, 10.1103/physrevb.55.19
  15. Feinberg A., Perry C.H., Structural disorder and phase transitions in ZrO2-Y2O3 system, 10.1016/0022-3697(81)90032-9
  16. Bouvier P., Lucazeau G., Raman spectra and vibrational analysis of nanometric tetragonal zirconia under high pressure, 10.1016/s0022-3697(99)00242-5
  17. Pecharromán C., Iglesias J. E., Effective dielectric properties of packed mixtures of insulator particles, 10.1103/physrevb.49.7137
  18. Ghosez Ph., Michenaud J.-P., Gonze X., Dynamical atomic charges: The case ofABO3compounds, 10.1103/physrevb.58.6224
  19. Detraux F., Ghosez Ph., Gonze X., Long-Range Coulomb Interaction inZrO2, 10.1103/physrevlett.81.3297
  20. Hohenberg P., Kohn W., Inhomogeneous Electron Gas, 10.1103/physrev.136.b864
  21. Kohn W., Sham L. J., Self-Consistent Equations Including Exchange and Correlation Effects, 10.1103/physrev.140.a1133
  22. J.P. Perdew, Phys. Rev. B, 45, 13 (1992)
  23. Ceperley D. M., Alder B. J., Ground State of the Electron Gas by a Stochastic Method, 10.1103/physrevlett.45.566
  24. Teter Michael, Additional condition for transferability in pseudopotentials, 10.1103/physrevb.48.5031
  25. Monkhorst Hendrik J., Pack James D., Special points for Brillouin-zone integrations, 10.1103/physrevb.13.5188
  26. Gonze Xavier, Allan Douglas C., Teter Michael P., Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional perturbation theory, 10.1103/physrevlett.68.3603
  27. X. Gonze, Phys. Rev. B, 55, 10 (1997)
  28. Sugiyama Kazuhiko, Yoda Jun, Production ofYbH+by chemical reaction ofYb+in excited states withH2gas, 10.1103/physreva.55.r10
  29. Králik Balázs, Chang Eric K., Louie Steven G., Structural properties and quasiparticle band structure of zirconia, 10.1103/physrevb.57.7027
  30. Zhong W., King-Smith R. D., Vanderbilt David, Giant LO-TO splittings in perovskite ferroelectrics, 10.1103/physrevlett.72.3618
  31. Rignanese G.-M., Gonze X., Pasquarello Alfredo, First-principles study of structural, electronic, dynamical, and dielectric properties of zircon, 10.1103/physrevb.63.104305
  32. Lee Changyol, Gonze Xavier, Lattice dynamics and dielectric properties ofSiO2stishovite, 10.1103/physrevlett.72.1686
  33. C. Lee, Phys. Rev. B, 50, 13 (1994)
  34. X. Gonze, Phys. Rev. B, 50, 13 (1994)
  35. Giannozzi Paolo, de Gironcoli Stefano, Pavone Pasquale, Baroni Stefano, Ab initiocalculation of phonon dispersions in semiconductors, 10.1103/physrevb.43.7231
  36. ISHIGAME M., SAKURAI T., Temperature Dependence of the Raman Spectra of ZrO2, 10.1111/j.1151-2916.1977.tb15561.x
  37. Kim Dae-Joon, Jung Hyung-Jin, Yang In-Sang, Raman Spectroscopy of Tetragonal Zirconia Solid Solutions, 10.1111/j.1151-2916.1993.tb08341.x
  38. Hirata T., Asari E., Kitajima M., Infrared and Raman Spectroscopic Studies of ZrO2 Polymorphs Doped with Y2O3 or CeO2, 10.1006/jssc.1994.1160
  39. N. Kjerulf-Jensen, Proceedings of the 2nd European Solid Oxide Fuel Cell Forum (1996)
  40. Pecharromán C., Ocaña M., Serna C. J., Optical constants of tetragonal and cubic zirconias in the infrared, 10.1063/1.363218
  41. Mirgorodsky A.P., Smirnov M.B., Quintard P.E., Phonon spectra evolution and soft-mode instabilities of zirconia during the c–t–m transformation, 10.1016/s0022-3697(99)00005-0
  42. Liu D. W., Perry C. H., Ingel R. P., Infrared spectra in nonstoichiometric yttria‐stabilized zirconia mixed crystals at elevated temperatures, 10.1063/1.341839
  43. PHILLIPPI C. M., MAZDIYASNI K. S., Infrared and Raman Spectra of Zirconia Polymorphs, 10.1111/j.1151-2916.1971.tb12283.x
  44. French R. H., Glass S. J., Ohuchi F. S., Xu Y. -N., Ching W. Y., Experimental and theoretical determination of the electronic structure and optical properties of three phases ofZrO2, 10.1103/physrevb.49.5133
  45. Wood D. L., Nassau K., Refractive index of cubic zirconia stabilized with yttria, 10.1364/ao.21.002978
  46. Lanagan M.T., Yamamoto J.K., Bhalla A., Sankar S.G., The dielectric properties of yttria-stabilized zirconia, 10.1016/0167-577x(89)90047-5
  47. Dwivedi Anurag, Cormack A. N., A computer simulation study of the defect structure of calcia-stabilized zirconia, 10.1080/01418619008235554
  48. Goedecker S., Fast Radix 2, 3, 4, and 5 Kernels for Fast Fourier Transformations on Computers with Overlapping Multiply--Add Instructions, 10.1137/s1064827595281940
  49. Payne M. C., Teter M. P., Allan D. C., Arias T. A., Joannopoulos J. D., Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients, 10.1103/revmodphys.64.1045
  50. Gonze Xavier, Towards a potential-based conjugate gradient algorithm for order-Nself-consistent total energy calculations, 10.1103/physrevb.54.4383