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Dielectric Properties of Simple and Complex Oxides from First Principles

  • Chapter
Materials Fundamentals of Gate Dielectrics

Abstract

We review the formalism available in first-principles density functional theory methods for the computation of the dielectric response of periodic insulators. Drawing on previous theoretical work, we discuss the sources and magnitudes of errors in these calculations. For perovskites and related oxide materials, we compare theoretical results with available experimental data on dielectric response and on related properties such as optical absorption by IR-active phonons. Giant dielectric response is related to the soft vibrational modes and the near-divergence of Born effective charges in the vicinity of ferroelectric and metal-nonmetal transitions, respectively. We include discussions of electric field tunability, dielectric loss, and finite-size effects in thin films. This microscopic analysis is used to develop guidelines in the search for new high-dielectric-constant materials. We discuss methods to model and simulate dielectric response of inhomogeneous materials (e.g. composites). The microscopic analysis is used to develop guidelines in the search for new high-dielectric-constant materials.

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References

  1. P. Hohenberg, W. Kohn, Phys. Rev. 136, 864 (1964); W. Kohn, L.J. Sham, Phys. Rev. 140, 1133 (1965).

    Article  MathSciNet  ADS  Google Scholar 

  2. D.M. Ceperley, B.J. Alder, Phys. Rev. Lett. 45, 566 (1980). J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981).

    Article  ADS  Google Scholar 

  3. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 78, 1396 (1997) (E).

    Article  ADS  Google Scholar 

  4. O. Gunnarsson, M. Jonson, B.I. Lundquist, Phys. Rev. B 20, 3136 (1979).

    Article  ADS  Google Scholar 

  5. G.B. Bachelet, D.R. Hamann, M. Schluter, Phys. Rev. B 26, 4199 (1982). A.M. Rappe, K.M. Rabe, E. Kaxiras, J.D. Joannopoulos, Phys. Rev. B 41, 1227 (1990). D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).

    Article  ADS  Google Scholar 

  6. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).

    Article  ADS  Google Scholar 

  7. M. Saad, M.P. Teter, Phys. Rev. B 54, 13643 (1996).

    Article  ADS  Google Scholar 

  8. R.M. Martin, Phys. Rev. B 9, 1998 (1974).

    Article  ADS  Google Scholar 

  9. R.D. King-Smith, D. Vanderbilt, Phys. Rev. B (Rapid Comm.) 47, 1651 (1993).

    ADS  Google Scholar 

  10. I. Souza, J. Iniguez, D. Vanderbilt, Phys. Rev. Lett. 89, 117602 (2002).

    Article  ADS  Google Scholar 

  11. P. Umari, A. Pasquarello, Phys. Rev. Lett. 89, 157602 (2002).

    Article  ADS  Google Scholar 

  12. X. Gonze, J.-P. Vigneron, Phys. Rev. B 49, 13120 (1989).

    Article  ADS  Google Scholar 

  13. S. Baroni, P. Giannozzi, A. Testa, Phys. Rev. Lett. 58, 1861 (1987). S. Baroni, S. de Gironcoli, A. Dal Corso, P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001).

    Article  ADS  Google Scholar 

  14. X. Gonze, D.C. Allan, M.P. Teter, Phys. Rev. Lett. 68, 3603 (1992). X. Gonze, Phys. Rev. B 55, 10337 (1997).

    Article  ADS  Google Scholar 

  15. S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi, http://www.pwscf.org.

    Google Scholar 

  16. The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, the Université de Liège, the Commissariat à l’Energie Atomique, Mitsubishi Chemical Corp and other contributors (URL: http://www.abinit.org).

    Google Scholar 

  17. N.A. Hill, U.V. Waghmare, Phys. Rev. B 62, 8802 (2000).

    Article  ADS  Google Scholar 

  18. J.B. McKitterick, Phys. Rev. B 28, 7384 (1983).

    Article  ADS  Google Scholar 

  19. R. Yu, H. Krakauer, Phys. Rev. B 49, 4467 (1994).

    Article  ADS  Google Scholar 

  20. F. Bernardini, V. Fiorentini, D. Vanderbilt, Phys. Rev. Lett. 79, 3958 (1997).

    Article  ADS  Google Scholar 

  21. R.W. Nunes, D. Vanderbilt, Phys. Rev. Lett. 73, 712 (1994).

    Article  ADS  Google Scholar 

  22. A. Dal Corso, S. Baroni, R. Resta, Phys. Rev. B 49, 5323 (1994).

    Article  ADS  Google Scholar 

  23. N. Marzari, D.J. Singh, Phys. Rev. B 62, 12724 (2000).

    Article  ADS  Google Scholar 

  24. Z.H. Levine, D.C. Allan, Phys. Rev. Lett. 63, 1719 (1989).

    Article  ADS  Google Scholar 

  25. R.M. Martin, G. Ortiz, Phys. Rev. B 56, 1124 (1997).

    Article  ADS  Google Scholar 

  26. X. Gonze, Ph. Ghosez, R. Godby, Phys. Rev. Lett. 74, 4035 (1995).

    Article  ADS  Google Scholar 

  27. W.G. Aulbur, L. Jonsson, J.W. Wilkins, Phys. Rev. B 54 8540 (1996). Ph. Ghosez, X. Gonze, R. Godby, Phys. Rev. B 56, 12811 (1997).

    Article  ADS  Google Scholar 

  28. N. Sai, K.M. Rabe, D. Vanderbilt, Phys. Rev. B 66, 104108 (2002).

    Article  ADS  Google Scholar 

  29. H. Fu, L. Bellaiche, Phys. Rev. Lett. 91, 057601 (2003).

    Article  ADS  Google Scholar 

  30. A. Antons, D. Vanderbilt, unpublished.

    Google Scholar 

  31. K.M. Rabe, Mater. Res. Soc. Proc. 718, 311 (2002).

    Google Scholar 

  32. K.M. Rabe, J.D. Joannopoulos, Phys. Rev. Lett. 59, 570 (1987); Phys. Rev. B 36, 6631 (1987).

    Article  ADS  Google Scholar 

  33. K.M. Rabe, U.V. Waghmare, Phys. Rev. B 52, 13236 (1995).

    Article  ADS  Google Scholar 

  34. K.M. Rabe, E. Cockayne, Amer. Inst. Phys. Conf. Proc. 436, 61 (1998).

    ADS  Google Scholar 

  35. Alberto Garcá, David Vanderbilt, Appl. Phys. Lett. 72, 2981 (1998).

    Article  ADS  Google Scholar 

  36. W. Zhong, David Vanderbilt, K.M. Rabe, Phys. Rev. Lett. 73, 1861 (1994).

    Article  ADS  Google Scholar 

  37. U.V. Waghmare, K.M. Rabe, Phys. Rev. B 55, 6161 (1997).

    Article  ADS  Google Scholar 

  38. L. Bellaiche, A. Garcia, D. Vanderbilt, Phys. Rev. Lett. 84, 5427 (2000).

    Article  ADS  Google Scholar 

  39. Umesh Waghmare, E.J. Cockayne, B.P. Burton, Ferroelectrics 291, 187 (2003).

    Article  Google Scholar 

  40. D. Cule, S. Torquato, Phys. Rev. B 58, R11829 (1998).

    Article  ADS  Google Scholar 

  41. L.E. Cross, Ferroelectrics 76, 241 (1987).

    Google Scholar 

  42. D.J. Kim, J.P. Maria, A.I. Kingon, S.K. Streiffer, J. Appl. Phys. 93, 5568 (2003).

    Article  ADS  Google Scholar 

  43. L. He, J.B. Neaton, M.H. Cohen, D. Vanderbilt, C.C. Homes, Phys. Rev. B 65, 214112 (2002).

    Article  ADS  Google Scholar 

  44. H. Li, H. Zheng, L. Salamanca-Riba, R. Ramesh, I. Naumov, K. Rabe, Appl. Phys. Lett. 81, 4398 (2002)

    Article  ADS  Google Scholar 

  45. V.L. Gurevich, A.K. Tagantsev, Adv. Phys. 40, 719 (1991).

    Article  ADS  Google Scholar 

  46. M.E. Lines, A.M. Glass, Principles and Applications of Ferroelectrics and Related Materials (Clarendon Press, Oxford, 1979).

    Google Scholar 

  47. N. McN. Alford et al., J. Eur. Ceram. Soc. 21, 2605 (2001).

    Article  Google Scholar 

  48. K.F. Young, H.P.R. Frederikse, J. Phys. Chem. Ref. Data 2, 313 (1973).

    Article  ADS  Google Scholar 

  49. O. Schutt, P. Pavone, W. Windl, K. Karch, D. Strauch, Phys. Rev. B 50, 3746 (1994).

    Article  ADS  Google Scholar 

  50. E.J. Wu, G. Ceder, J. Appl. Phys. 89, 5630 (2001).

    Article  ADS  Google Scholar 

  51. A. Aguado, L. Bernasconi, P.A. Madden, J. Chem. Phys. 118, 5704 (2003).

    Article  ADS  Google Scholar 

  52. S.T. Weir, Y.K. Vohra, A.L. Ruoff, Phys. Rev. B 33, 4221 (1986).

    Article  ADS  Google Scholar 

  53. E. Palik (ed.) Handbook of Optical Constants (Academic, New York, 1997).

    Google Scholar 

  54. S.K. Kim, S.Y. Jeong, C.R. Cho, Appl. Phys. Lett. 82, 562 (2003).

    Article  ADS  Google Scholar 

  55. T. Kamiya, Japan. J. Appl. Phys. 35, 4421 (1996).

    Article  Google Scholar 

  56. W. Zhong, R.D. King-Smith, D. Vanderbilt, Phys. Rev. Lett. 72, 3618 (1994).

    Article  ADS  Google Scholar 

  57. U.V. Waghmare, N.A. Hill, H. Kandpal, R. Seshadri, Phys. Rev. B 67 125111 (2003).

    Article  ADS  Google Scholar 

  58. G.W. Watson, S.C. Parker, J. Phys. Chem. B 103, 1258 (1999).

    Article  Google Scholar 

  59. H. Mayer, J. Dubois, Comptes Rendus Hebdomadaires des Seances de L’Academie des Sciences, Serie B (Sciences Physiques) 277, 229 (1973).

    Google Scholar 

  60. G.-M. Rignanese, F. Detraux, X. Gonze, A. Pasquarello, Phys. Rev. B 64, 134301 (2001).

    Article  ADS  Google Scholar 

  61. X. Zhao, D. Vanderbilt, Phys. Rev.B 65, 075105 (2002).

    Article  ADS  Google Scholar 

  62. X. Zhao, D. Vanderbilt, Phys. Rev. B 65, 233106 (2002).

    Article  ADS  Google Scholar 

  63. T. Inoue, Y. Yamamoto, S. Koyama, S. Suzuki, Y. Ueda, Appl. Phys. Lett. 60, 1381 (1992).

    Article  Google Scholar 

  64. C. Lee, X. Gonze, Phys. Rev. B 56, 7321 (1997).

    Article  ADS  Google Scholar 

  65. C. Lee, Ph. Ghosez, X. Gonze, Phys. Rev. B 50, 13379 (1994).

    Article  ADS  Google Scholar 

  66. R.A. Parker, Phys. Rev. 124, 1719 (1961).

    Article  ADS  Google Scholar 

  67. G.A. Samara, P.S. Peercy, Phys. Rev. B 7, 1131 (1973).

    Article  ADS  Google Scholar 

  68. G.D. Wilk, R.M. Wallace, J.M. Anthony, J. Appl. Phys. 89, 5243 (2001).

    Article  ADS  Google Scholar 

  69. M. Mikami, S. Nakamura, M. Itoh, Phys. Rev. B 65, 094302 (2002).

    Article  ADS  Google Scholar 

  70. G.-M. Rignanese, X. Gonze, A. Pasquarello, Phys. Rev. B 63, 104305 (2001).

    Article  ADS  Google Scholar 

  71. F. Gervais, B. Piriou, F. Cabannes, J. Phys. Chem. Solids 34, 1785 (1973).

    Article  ADS  Google Scholar 

  72. C. Pecharoman, M. Ocana, P. Tartaj, C.J. Serna, Mater. Res. Bull. 29, 417 (1994).

    Article  Google Scholar 

  73. K.-H. Hellwege and A. M. Hellwege, eds., Landolt-Bornstein Numerical Data and Functional Relationships in Science and Technology, Group III: Crystal and Solid State Physics, vol. 11: Elastic, Piezoelectric, Pyroelectric, Electrooptic Constants and Nonlinear Dielectric Susceptibilities of Crystals (Springer-Verlag, Berlin, 1979).

    Google Scholar 

  74. D.L. Lide, CRC handbook of Chemistry and Physics, 78th edition 1997–98 (CRC Press, Boca Raton).

    Google Scholar 

  75. E.A. Geiss, R.L. Sandstrom, W.J. Gallagher, A. Gupta, S.L. Shinde, R.F. Cook, E.I. Cooper, E.J.M. OA Sullivan, J.M. Roldan, A.P. Segmuller, J. Angilello, IBM J. Res. Develop. 34, 916 (1990)

    Article  Google Scholar 

  76. E. Cockayne, B.P. Burton, Phys. Rev. B 62 3735 (2000).

    Article  ADS  Google Scholar 

  77. E. Cockayne, J. Appl. Phys. 90, 1459 (2001).

    Article  ADS  Google Scholar 

  78. L. He, J.B. Neaton, D. Vanderbilt, M.H. Cohen, Phys. Rev. B 67 012103 (2003).

    Article  ADS  Google Scholar 

  79. L. He, J.B. Neaton, M.H. Cohen, D. Vanderbilt, C.C. Homes, Phys. Rev. B 65, 214112 (2002).

    Article  ADS  Google Scholar 

  80. L. Bellaiche, A. Garcia, D. Vanderbilt, Phys. Rev. Lett. 84, 5427 (2000).

    Article  ADS  Google Scholar 

  81. A.M. George, J. Iniguez, L. Bellaiche, Nature 413, 54 (2001).

    Article  ADS  Google Scholar 

  82. J. Iniguez, L. Bellaiche, Phys. Rev. Lett. 87, 095503 (2001).

    Article  ADS  Google Scholar 

  83. K.M. Rabe, U.V. Waghmare, Phil. Tran. Roy. Soc. Lond. A 354 2897 (1996); K.M. Rabe, U.V. Waghmare, Ferroelectrics 194, 119 (1997).

    Article  ADS  Google Scholar 

  84. G.A. Smolensky, A.I. Agranovskaya, Sov. Phys. Sol. State 1, 1429 (1959).

    Google Scholar 

  85. D. Viehland, S.J. Jang, L.E. Cross, M. Wuttig, J. Appl. Phys. 68, 2916 (1990).

    Article  ADS  Google Scholar 

  86. S.A. Prosandeev, I.P. Raevski, U.V. Waghmare, AIP Conference Proceedings 677, 41(2003); S.A. Prosandeev, U. V. Waghmare, I.P. Raevski, L. Jastrabik, Integrated Ferroelectrics 58, 1359 (2003).

    Article  ADS  Google Scholar 

  87. A.A. Sirenko et al., Nature 404, 373 (2000).

    Article  ADS  Google Scholar 

  88. D. Wolpert, W. Cox, J. Cerne, A. Markelz, T. Zhao, R. Ramesh, Technical Proceedings of the 2003 Nanotechnology Conference and Trade Show Chapter 2, Vol. 2 (2003).

    Google Scholar 

  89. Juho Kim, Leejun Kim et al., Jpn. J. Appl. Phys. 42, 5901 (2003).

    Article  ADS  Google Scholar 

  90. C. Fennie, K.M. Rabe, Phys. Rev. B 68, 184111 (2003).

    Article  ADS  Google Scholar 

  91. U.V. Waghmare, in preparation.

    Google Scholar 

  92. U.V. Waghmare, M.H.F. Sluiter, T. Kimura, T. Goto, Y. Kawazoe, Appl. Phys. Lett. 84, 4917 (2004).

    Article  ADS  Google Scholar 

  93. N.A. Pertsev et al., Appl. Phys. Lett. 77, 2596 (2000).

    Article  ADS  Google Scholar 

  94. C. Bungaro, K.M. Rabe, Phys. Rev. B 69, 184101 (2004).

    Article  ADS  Google Scholar 

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Authors and Affiliations

  1. Theoretical Sciences Unit, J Nehru Centre for Advanced Scientific Research, Jakkur PO, Bangalore, 560 064, India

    U.V. Waghmare

  2. Department of Physics and Astronomy, Rutgers University, 136 Frelinghuysen Rd, Piscataway, NJ, 08854-8019, USA

    K.M. Rabe

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  1. U.V. Waghmare
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Editor information

Editors and Affiliations

  1. Freescale Semiconductor. Inc., Austin, USA

    Alexander A. Demkov

  2. University of California, Davis, CA, USA

    Alexandra Navrotsky

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Waghmare, U., Rabe, K. (2005). Dielectric Properties of Simple and Complex Oxides from First Principles. In: Demkov, A.A., Navrotsky, A. (eds) Materials Fundamentals of Gate Dielectrics. Springer, Dordrecht. https://doi.org/10.1007/1-4020-3078-9_6

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