Electronic Properties of BaTiO3 (110) Polar Terminations

doi:10.1007/s40242-014-4174-z

Chemical Research in Chinese Universities ›› 2014, Vol. 30 ›› Issue (5): 794-799.doi: 10.1007/s40242-014-4174-z

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Electronic Properties of BaTiO₃ (110) Polar Terminations

XIE Ying, YU Haitao

Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, P. R. China

Received:2014-05-08 Revised:2014-06-07 Online:2014-10-01 Published:2014-07-07
Contact: YU Haitao E-mail:yuhaitao@hlju.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(Nos.21173072, 21301052).

Abstract

Abstract:

The band structures, electron density differences, and surface energies of five different BaTiO₃ (110) terminations were investigated by first-principles calculations. According to the calculated results of electron density differences, the bonding characteristics of these considered terminations were discussed. The computational results indicate that the BaTiO-terminated surface is metallic, while the O₂-, O-, Ba-and TiO-terminated surfaces are all insulative. Furthermore, the computed surface energies suggest that for the considered terminations, the polarity compensation achieved through surface reconstruction or surface defect is more effective than by change in surface electronic structure. The defected or reconstructed terminations predominate over cleavage and construction of BaTiO₃ crystal along (110) direction.

Key words: BaTiO₃, (110) Polar surface, Polar termination, Polarity compensation

XIE Ying, YU Haitao. Electronic Properties of BaTiO₃ (110) Polar Terminations[J]. Chemical Research in Chinese Universities, 2014, 30(5): 794-799.

References

[1] Perry C. H., Hall, D. B., Phys. Rev. Lett., 1965, 15, 700
[2] Ding B. F., Zhou S. Q., Chin. Phys. B, 2011, 20, 127701
[3] Zhang M., Xu Y., Hong Z., Chin. Phys. B, 2005, 14, 995
[4] Liang W. Z., Ji Y. D., Nan T. Z., Huang J., Zeng H. Z., Du H., Chen C. L., Lin Y., Chin. Phys. B, 2012, 21, 067701
[5] Scott J. F., Paz de Araujo C. A., Science, 1989, 246, 1400
[6] Otto T., Grafström S., Chaib H., Eng L. M., Appl. Phys. Lett., 2004, 84, 1168
[7] Cardona M., Phys. Rev., 1965, 140, A651
[8] Piskunov S., Heifets E., Eglitis R. I., Borstel G., Comp. Mater. Sci., 2004, 29, 165
[9] Edwards J. W., Speiser R., Johnston H. L., J. Am. Chem. Soc., 1951, 73, 2934
[10] Shimitzu T., Bando H., Aiura Y., Haruyama Y., Oka K., Nishihara Y., Jpn. J. Appl. Phys., 1995, 34, L1305
[11] Bando H., Shimitzu T., Aiura Y., Haruyama Y., Oka K., Nishihara Y., J. Vac. Sci. Technol. B, 1996, 14, 1060
[12] Hudson L. T., Kurtz R. L., Robey S. W., Phys. Rev. B, 1993, 47, 10832
[13] Cohen R. E., J. Phys. Chem. Solids, 1996, 57, 1393
[14] Heifets E., Dorfman S., Fuks D., Kotomin E., Thin Solid Films, 1997, 296, 76
[15] Padilla J., Vanderbilt D., Phys. Rev. B, 1997, 56, 1625
[16] CoràF., Catlow C. R. A., Faraday Discuss, 1999, 114, 421
[17] Tasker P. W., J. Phys. C: Solid State Phys., 1979, 12, 4977
[18] Noguera C., J. Phys.: Condens. Matter, 2000, 12, R367
[19] Kim D. Y., Lee S. G., Park Y. K., Park S. J., Mater. Lett., 1999, 40, 146
[20] Heifets E., Kotomin E. A., Maier J., Surf. Sci., 2000, 462, 19
[21] Heifets E., Kotomin E. A., Thin Solid Films, 2000, 358, 1
[22] Xie Y., Yu H. T., Zhang G. X., Fu H. G., Sun J. Z., J. Phys. Chem. C, 2007, 111, 6343
[23] Hohenberg P., Kohn W., Phys. Rev., 1964, 136, B864
[24] Perdew J. P., Wang Y., Phys. Rev. B, 1992, 45, 13244
[25] Hamann D. R., Schlüter M., Phys. Rev. Lett., 1979, 43, 1494
[26] Monkhorst H. J., Pack J. D., Phys. Rev. B, 1976, 13, 5188
[27] Seidl A., Görling A., Vogl P., Majewski J. A., Phys. Rev. B, 1996, 53, 3764
[28] Bando H., Aiura Y., Haruyama Y., Shimitzu T., Nishihara Y., J. Vac. Sci. Technol. B, 1995, 13, 1150
[29] Bottin F., Finocchi F., Noguera C., Phys. Rev. B, 2003, 68, 035418
[30] Tanaka H., Kawai T., Surf. Sci., 1996, 365, 437
[31] Brunen J., Zegenhagen J., Surf. Sci., 1997, 389, 349
[32] Hagendorf C., Schindler K. M., Doege T., Neddermeyer H., Surf. Sci., 1998, 402-404, 581
[33] Hagendorf Ch., Schindler K. M., Doege T., Neddermeyer H., Surf. Sci., 1999, 436, 121
[34] Heifets E., Goddard W. A., Kotomin E. A., Eglitis R. I., Borstel G., Phys. Rev. B, 2004, 69, 035408
[35] Piskunov S., Kotomin E. A., Heifets E., Maier J., Eglitis R. I., Borstel G., Surf. Sci., 2005, 575, 75
[36] Johnston K., Castell M. R., Paxton A. T., Finnis M. W., Phys. Rev. B, 2004, 70, 085415
[37] Reuter K., Scheffler M., Phys. Rev. B, 2001, 65, 035406

Electronic Properties of BaTiO₃ (110) Polar Terminations

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