Multi-component first-principles calculation on isotope effect in hydrogen-bonded dielectric materials K3H(SO4)2 and K3D(SO4)2

Integrated Ferroelectrics

Volumn 100, Issue 1, 2008, Pages 72-78

  Tachikawa, Masanori ^a,b  

^a YOKOHAMA CITY UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Geometrical isotope effect; Hydrogen bonded ferroelectric material; Isotope effect on phase transition temperature; K3H(SO 4)2 and K3D(SO4)2; Multi component molecular orbital method

Indexed keywords

HYDROGEN-BONDED FERROELECTRICS; ISOTOPE EFFECT; MOLECULAR ORBITAL METHOD; MULTICOMPONENTS; PHASE TRANSITION TEMPERATURES;

CARRIER MOBILITY; FERROELECTRIC DEVICES; FERROELECTRICITY; HYDROGEN; ISOTOPES; MOLECULAR MODELING; MOLECULAR ORBITALS; PHASE TRANSITIONS; SUPERCONDUCTING TRANSITION TEMPERATURE; WAVE FUNCTIONS;

FERROELECTRIC MATERIALS;

EID: 69949152905     PISSN: 10584587     EISSN: 16078489     Source Type: Journal    
DOI: 10.1080/10584580802540371     Document Type: Conference Paper

References (18)

1. J. C. Slater, J. Chem. Phys. 9, 16 (1941).
2. R. Blinc, J. Phys. Chem. Solid. 13, 204 (1960).
3. M. Tokunaga and T. Matsubara, Prog. Theor. Phys. 35, 581 (1966).
4. M. Tokunaga and T. Matsubara, Ferroelectrics 72, 175 (1987).
5. Y. Tominaga, J. Korean Phys. Soc. 27, S16 (1994).
6. N. Dalal, A. Klymachyov, and A. Bussmann-Holder, Phys. Rev. Lett. 81, 5924 (1998).
7. M. Ichikawa and K. Motida, Phys. Rev. B 36, 874 (1987).
8. T. Matsubara and E. Matsushita, Prog. Theor. Phys. 71, 209 (1984).
9. Y. Noda, Y.Watanabe, H. Kasatani, H. Terauchi, and K. Gesi, J. Phys. Soc. Jpn. 60, 1972 (1991).
10. Y. Noda and H. Kasatani, J. Phys. Soc. Jpn. 60, 13 (1991).
11. Y. Suwa and S. Tsuneyuki, Solid State Comm. 93, 27 (1995).
12. M. Tachikawa, K. Mori, K. Suzuki, and K. Iguchi, Int. J. Quant. Chem. 70, 491 (1998).
13. M. Tachikawa, K. Mori, H. Nakai, and K. Iguchi, Chem. Phys. Lett. 290, 437 (1998).
14. T. Udagawa and M. Tachikawa, J. Chem. Phys. 125, 244105 (2006).
15. M. Tachikawa, T. Ishimoto, H. Tokiwa, H. Kasatani, and K. Deguchi, Ferroelectrics 268, 3-9 (2002).
16. Gaussian03, M. J. Frisch, et al., Gaussian, Inc., Pittsburgh PA, 1995.
17. K. J. Gallagher in: Hydrogen bonding, Pelgeumon, pp. 45 (1959).
18. M. Tachikawa and M. Shiga, J. Am. Chem. Soc. 127, 11908 (2005).