First-Principles Molecular-Dynamics Simulation of Proton Diffusion in Sc-Doped SrTiO3

Journal of the Physical Society of Japan

Volumn 66, Issue 1, 1997, Pages 8-10

  Shimojo, Fuyuki ^a   Hoshino, Kozo ^a   Okazaki, Hideo ^b  

^a HIROSHIMA UNIVERSITY   (Japan)

^b NIIGATA UNIVERSITY   (Japan)

Author keywords

Density functional theory; Ferroelectric materials; First principles calculation; Protonic conductor; Pseudopotential

Indexed keywords

EID: 0031528160     PISSN: 00319015     EISSN: None     Source Type: Journal    
DOI: 10.1143/JPSJ.66.8     Document Type: Article

References (17)

1. H. Iwahara: Proton Conductors: Solids, Membranes and Gels-Materials and Devices, ed. P. Colomban (Cambridge University Press, Cambridge, 1992) p. 122.
2. F. Shimojo, K. Hoshino and H. Okazaki: J. Phys. Soc. Jpn. 65 (1996) 1143.
3. N. Sata, S. Shin, S. Hosoya, N. Nimura and M. Ishigame: KENS Report IX(1991/92) p. 35.
4. R. Shah, A. De Vita and M. C. Payne: J. Phys.: Condens. Matter 7 (1995) 6981.
5. R. Shah, A. De Vita, V. Heine and M. C. Payne: Phys. Rev. B 53 (1996) 8257.
6. D. M. Ceperley and B. J. Alder: Phys. Rev. Lett. 45 (1980) 566.
7. J. Perdew and A. Zunger: Phys. Rev. B 23 (1981) 5048.
8. F. Shimojo, Y. Zempo, K. Hoshino and M. Watabe: Phys. Rev. B 52 (1995) 9320.
9. D. R. Hamann, M. Schlüter and C. Chiang: Phys. Rev. Lett. 43 (1979) 1494.
10. D. Vanderbilt: Phys. Rev. B 41 (1990) 7892.
11. S. Nosé: Mol. Phys. 52 (1984) 255.
12. W. G. Hoover: Phys. Rev. A 31 (1985) 1695.
13. R. W. G. Wyckoff: Crystal Structures II (Interscience, New York, 1964).
14. G. Kresse and J. Hafner: Phys. Rev. B 49 (1994) 14251.
15. T. A. Arias, M. C. Payne and J. D. Joannopoulos: Phys. Rev. B 45 (1992) 1538.
16. T. A. Arias, M. C. Payne and J. D. Joannopoulos: Phys. Rev. Lett. 69 (1992) 1077.
17. N. Sata, K. Hiramoto, M. Ishigame, S. Hosoya, N. Niimura and S. Shin: Phys. Rev. B (1996), in press.