The semiconductor-metal transition in the liquid In2Te 3 studied by ab initio molecular-dynamics simulations

Journal of the Physical Society of Japan

Volumn 73, Issue 4, 2004, Pages 956-963

  Goto, Ryuichi ^a,c   Shimojo, Fuyuki ^b   Hoshino, Kozo ^a  

^a HIROSHIMA UNIVERSITY   (Japan)

^b KUMAMOTO UNIVERSITY   (Japan)

^c Japan Research Institute Ltd   (Japan)

Author keywords

ab initio; Density of states; Indium; Liquid; Metal; Molecular dynamics; Semiconductor; Simulation; Tellurium; Wannier function

Indexed keywords

INDIUM; METAL; TELLURIUM;

AB INITIO CALCULATION; ARTICLE; CORRELATION FUNCTION; COVALENT BOND; DENSITY; ELECTRIC CONDUCTIVITY; MOLECULAR DYNAMICS; SEMICONDUCTOR; TEMPERATURE DEPENDENCE; X RAY DIFFRACTION;

EID: 20344390765     PISSN: 00319015     EISSN: None     Source Type: Journal    
DOI: 10.1143/JPSJ.73.956     Document Type: Article

References (29)

1. S. Takeda, S. Tamaki and Y. Waseda: J. Phys. Soc. Jpn. 53 (1984) 3830.
2. A. Munelle, R. Bellissent and A. M. Frank: Physica B 156-157 (1989) 174.
3. T. Tsuzuki, M. Yao and H. Endo: J. Phys. Soc. Jpn. 64 (1995) 485.
4. K. A. Vahvaselkä: Phys. Status Solidi A 72 (1982) 261.
5. N. C. Halder and C. N. J. Wagner: Z. Nauturforsch. A 22 (1967) 1489.
6. Y. Ninomiya, Y. Nakamura and M. Shimoji: Philos. Mag. 26 (1972) 953.
7. Y. Tsuchiya, S. Takeda, S. Tamaki, Y. Waseda and E. F. W. Seymour: J. Phys. C 15 (1982) 2561.
8. R. Goto, F. Shimojo and K. Hoshino: J. Phys. Soc. Jpn. 72 (2003) 320.
9. Y. Kawakita, S. Takeda, M. Inui, S. Hosokawa and K. Maruyama: J. Non-Cryst. Solids 312-314 (2002) 366.
10. P. Hohenberg and W. Kohn: Phys. Rev. 136 (1964) B864.
11. W. Kohn and L. J. Sham: Phys. Rev. 140 (1965) A1133.
12. J. P. Perdew, K. Burke and M. Ernzerhof: Phys. Rev. Lett. 77 (1996) 3865.
13. T. A. Arias, M. C. Payne and J. D. Joannopoulos: Phys. Rev. B 45 (1992) 1538.
14. G. Kresse and J. Hafner: Phys. Rev. B 49 (1994) 14251.
15. F. Shimojo, Y. Zempo, K. Hoshino and M. Watabe: Phys. Rev. B 52 (1995) 9320.
16. D. Vanderbilt: Phys. Rev. B 41 (1990) 7892.
17. G. Kresse and J. Hafner: J. Phys.: Condens. Matter 6 (1994) 8245.
18. T. Karakostas and N. A. Economou: Phys. Status Solidi A 31 (1975) 89.
19. S. Nosé: Mol. Phys. 52 (1984) 255;
20. W. G. Hoover: Phys. Rev. A 31 (1985) 1695.
21. F. Shimojo, K. Hoshino and Y. Zempo: J. Phys. Soc. Jpn. 72 (2003) 2822.
22. D. Sánchez-Portal, E. Artacho and J. M. Soler: J. Phys.: Condens. Matter 8 (1996) 3859.
23. R. S. Mulliken: J. Chem. Phys. 23 (1955) 1833.
24. R. S. Mulliken: J. Chem. Phys. 23 (1955) 1841.
25. G. H. Wannier: Phys. Rev. 52 (1937) 191.
26. N. Marzaki and D. Vanderbilt: Phys. Rev. B 56 (1997) 12847.
27. M. M. M. Bilek, N. A. Marks, N. C. Cooper and D. R. McKenzie: J. Phys.: Condens. Matter 15 (2003) 165.
28. F. Shimojo, K. Hoshino and Y. Zempo: J. Phys. Soc. Jpn. 72 (2003) 2417.
29. P. L. Silvestrelli, N. Marzaki, D. Vanderbilt and M. Parinello: Solid State Commun. 107 (1998) 7.