Structural and electronic properties of pyrope garnet (Mg3Al2Si3O12): An ab initio study

Journal of Physics Condensed Matter

Volumn 8, Issue 45, 1996, Pages 8815-8828

  D'Arco, Ph ^a   Freyria Fava, F ^b   Dovesi, R ^b   Saunders, V R ^c  

^a LABORATOIRE DE GÉOLOGIE   (France)

^b UNIVERSITY OF TURIN   (Italy)

^c DARESBURY LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING ENERGY; CHEMICAL BONDS; CRYSTAL STRUCTURE; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ELECTRONS; ENTHALPY; MAGNESIUM COMPOUNDS; QUANTUM THEORY;

BULK MODULUS; CHARGE DENSITY MAPS; ENTHALPY OF FORMATION; PYROPE GARNET;

GARNETS;

EID: 0030569096     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/8/45/016     Document Type: Article

References (48)

1. Geller S 1967 Z. Kristallogr. 125 1
2. Prandl W 1971 Z. Kristallogr. 134 333
3. Prandl W and Brückel T 1988 Structural and Magnetic Phase Transitions in Minerals ed S Ghose, J M D Coey and E Salje (Berlin: Springer) p 208
4. Struve B and Huber G 1985 Appl. Phys. B 36 195
5. Bobeck A H, Spencer E G, Van Uitert L G, Abrahams S C, Barns R L, Grodkiewicz W H, Sherwood R C, Schmidt P H, Smith D H and Walters E M 1970 Appl. Phys. Lett. 17 131
6. Paoletti A (ed) Physics of Magnetic Garnets ('Enrico Fermi' School of Physics, Course LXX) (Amsterdam: North-Holland)
7. Menzer G 1926 Z. Kristallogr. 63 157
8. Menzer G 1928 Z. Kristallogr. 69 300
9. Born L and Zemann J 1964 Beitr. Mineral. Petrog. 10 2
10. Haselton H T and Westrum E F 1980 Geochim. Cosmochim. Acta 44 701
11. Winkler B, Dove M T and Leslie M 1991 Am. Mineral. 76 313
12. Catlow C R A 1988 Physical Properties and Thermodynamic Behaviour of Minerals (NATO ASI series C, vol 225) ed E Salje (Boston, MA: Reidel) p 619
13. Dovesi R, Saunders V R and Roetti C 1992 CRYSTAL 92 User Manual (Torino: University of Torino)
14. Causà M, Dovesi R, Pisani C and Roetti C 1986 Phys. Rev. B 33 1308
15. Catti M, Valerio G, Dovesi R and Causà M 1994 Phys. Rev. B 49 14 179
16. Novak G A and Gibbs G V 1971 Am. Mineral. 56 791
17. Pisani C, Dovesi R and Roetti C 1988 Hartree-Fock ab initio Treatment of Crystalline Systems (Springer Lecture Notes in Chemistry 48) (Heidelberg: Springer)
18. D'Arco P, Sandrone G, Dovesi R, Orlando R and Saunders V R 1993 Phys. Chem. Minerals 20 407
19. Causà M, Dovesi R and Roetti C 1991 Phys. Rev B 43 11 937
20. Dovesi R, Roetti C, Freyria Fava C, Aprà E, Saunders V R and Harrison N M 1992 Phil. Trans. R. Soc. A 341 203
21. Perdew J P 1986 Phys. Rev. B 33 8822 (erratum: 1986 34 7406) Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
22. Perdew J P 1986 Phys. Rev. B 33 8822 (erratum: 1986 34 7406) Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
23. Aprà E, Causà M, Prencipe M, Dovesi R and Saunders V R 1993 J. Phys.: Condens. Matter 5 2969
24. Ambruster T, Geiger C A and Lager G A 1991 Am. Mineral. 77 512
25. Pavese A, Artioli G and Prencipe M 1995 Am. Mineral. 80 457
26. Meagher E P 1975 Am. Mineral. 60 218
27. Hazen R M and Prewitt C T 1997 Am. Mineral. 62 309
28. Hazen R M and Finger L W 1978 Am. Mineral. 63 297
29. Bonczar J L, Graham E K and Wang H 1977 J. Geophys. Res. 82 2529
30. Sumino Y and Anderson O L 1984 CRC Handbook of the Physical Properties of Rocks ed S Carmichael (Boca Raton, FL: Chemical Rubber Company Press) pp 39-138
31. Robie R A, Hemingway B S and Fischer J R 1979 US Geol Survey Bull. 1452
32. Barron T H K, Berg W T and Morrison J A 1959 Proc. R. Soc. A 250 70
33. Ditmars D A and Douglas T B 1971 J. Res. NBS A 75 401
34. Richet P, Bottinga Y, Denielou L, Petitet J P and Tequi C 1982 Geochim. Cosmochim. Acta 46 2639
35. Ginnings D C and Furukawa G T 1953 J. Am. Chem. Soc. 75 522
36. Lord R C and Morrow J C 1957 J. Chem. Phys. 26 230
37. Soga N 1967 J. Geophys. Res. 72 4227
38. Kieffer S W 1980 Rev. Geophys. Space Phys. 18 862
39. Sato Y, Akaogi M and Akimoto S 1978 J. Geophys. Res. 83 335
40. Levien L, Prewitt C T and Weidner D J 1978 EOS Trans. Am. Geophys. Union 59 1180
41. Takahashi T and Liu L G 1970 J. Geophys. Res. 75 5757
42. Webbs S L 1989 Phys. Chem. Minerals 16 684
43. Leitner B J, Weidner D J and Liebermann R C 1980 Phys. Earth Planet. Interiors 22 111
44. Babuska V, Fiala J, Kumazawa M, Ohno I and Sumino Y 1978 Phys. Earth Planet. Interiors 16 157
45. O'Neill B, Bass J D, Smyth J R and Vaughan M T 1989 J. Geophys. Res. 94 17 819
46. Wang H and Huang K 1975 EOS Trans. Am. Geophys. Union 56 601
47. Sawada H 1993 Z. Kristallogr. 203 41
48. Nitsan U and Shankland T J 1976 Geophys. J. R. Astron. Soc. 45 59