Quantum-mechanical study of thermodynamic and bonding properties of MgF2

Journal of Physical Chemistry A

Volumn 102, Issue 9, 1998, Pages 1595-1601

  Francisco, E ^a   Recio, J M ^a   Blanco, M A ^a   Martin Pendas A ^a   Costales, A ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHEMICAL BONDS; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; IONS; MOLECULES; PHASE TRANSITIONS; PRESSURE EFFECTS; QUANTUM THEORY; THERMAL EFFECTS; THERMODYNAMIC PROPERTIES;

AB INITIO CALCULATION; HARTREE-FOCK METHOD; MAGNESIUM FLUORIDE;

MAGNESIUM COMPOUNDS;

EID: 0032001518     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp972516j     Document Type: Article

References (39)

1. Todd, S. S. J. Am. Chem. Soc. 1949, 71, 4115.
2. Baur, V. W. H. Acta Crystallogr. 1956, 9, 515.
3. Rao, K. V. K.; Naiudu, S. V. N.; Setty, P. L. N. Acta Crystallogr. 1962, 15, 528.
4. Cutler, H. R.; Gibson, J. J.; McCarthy, K. A. Solid State Commun. 1968, 6, 431.
5. Dandekar, D. P.; Jamieson, J. C. Trans. Am. Crystallogr. Assoc. 1968, 5, 19.
6. Jones, L. E. A.; Liebermann, R. C. Phys. Earth Planet. Inter. 1974, 9, 101.
7. Baur, W. H. Acta Crystallogr. 1976, 32, 2200.
8. Rai, C. S.; Manghnani, M. H. J. Am. Ceram. Soc. 1976, 59, 499.
9. Davies, G. Earth Planet. Sci. Lett. 1977, 34, 300.
10. Jones, L. E. A. Phys. Chem. Miner. 1977, 1, 179.
11. Ming, L.; Manghnani, M. H. Geophys. Res. Lett. 1979, 6, 13.
12. Vidal-Valat, G.; Vidai, J. P.; Zeyen, C. M. E.; Kurki-Suonio, K. Acta Crystallogr. B 1979, 35, 1584.
13. Vassiliou, J. K. J. Appl. Phys. 1985, 57, 4543.
14. Kim, Y. S.; Gordon, R. G. Phys. Rev. B 1974, 9, 3548.
15. Muhlhausen, C.; Gordon, R. G. Phys. Rev. B 1981, 23, 900.
16. Kim, H. J.; Choo, W. K. Int. J. Mod. Phys. B 1994, 8, 1543.
17. Allan, N. L.; Hines, R. I.; Towler, M. D.; Macdrodt, W. C. J. Chem. Phys. 1994, 100, 4710.
18. Nga, Y. A.; Ong, C. K. J. Chem. Phys. 1993, 98, 3240.
19. Catti, M.; Pavesse, A.; Dovesi, R.; Roetti, C.; Causa, M. Phys. Rev. B 1991, 44, 3509.
20. Luaña, V.; Pueyo, L. Phys. Rev. B 1990, 41, 3800.
21. Luaña, V.; Martín Pendás, A.; Recio, J. M.; Francisco, E.; Bermejo, M. Comput. Phys. Commun. 1993, 77, 107.
22. Bader, R. F. W. Atoms in Molecules; Oxford University Press: Oxford, 1990.
23. Pendás, A. M.; Castro, A. C.; Luaña, V. Phys. Rev. B 1997, 55, 4275.
24. Luaña, V.; Castro, A. C.; Pendás, A. M. Phys. Rev. B 1997, 55, 4285.
25. Martin Pendás, A.; Recio, J. M.; Flórez, M.; Luaña, V.; Bermejo, M. Phys. Rev. B 1994, 49, 5858.
26. Clementi, E.; Roetti, C. At. Data Nucl. Data Tables 1974, 14, 177.
27. Chakravorty, S. J.; Clementi, E. Phys. Rev. A 1989, 39, 2290.
28. Press, W. H.; Flannery, B. P.; Teukolski, S. A.; Vetterling, W. T. Numerical Recipes; Cambridge University Press: Cambridge, 1986.
29. Robie, R. A.; Edwards, J. L. J. Chem. Phys. 1966, 37, 2659.
30. Poirier, J. P. Introduction to the Physics of the Earth's Interior; Cambridge University Press: New York, 1991.
31. Kandill, H.; Greiner, J.; Ayers, A.; Smith, J. J. Appl. Phys. 1981, 52, 759.
32. Blanco, M. A.; Pendás, A. M.; Francisco, E.; Recio, J. M.; Franco, R. J. Mol. Struct. (THEOCHEM) 1996, 368, 245.
33. Lide, D. R., Ed. Handbook of Chemistry and Physics; Chemical Rubber Company: Boca Raton, FL, 1991.
34. Vinet, P.; Rose, J. H.; Ferrante, J.; Smith, J. R. J. Phys.: Condens. Matter 1989, 1, 1941.
35. Hart, S.; Greenwood, P. H. Solid State Commun. 1983, 46, 161.
36. Thakur, K. P.; Dwary, B. D. J. Phys. C 1986, 19, 3069.
37. Blanco, M. A.; Ph.D. thesis, Universidad de Oviedo, Spain, 1997.
38. Tessman, J. R.; Kahn, A. H.; Shockley, W. Phys. Rev. B 1953, 92, 890.
39. Striefler, M.; Barsch, G. R. Phys. Status Solidi B 1974, 64, 613.