Bonding and dynamics of Mg in pyrope: A theoretical investigation

American Mineralogist

Volumn 85, Issue 3-4, 2000, Pages 608-612

  Winkler, Björn ^a   Milman, Victor ^b   Akhmatskaya, Elena V ^c   Nobes, Ross H ^c  

^a UNIVERSITY OF KIEL   (Germany)

^b Molecular Simulations   (United Kingdom)

^c Stockley Pk U   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY;

ANHARMONIC; PHONON CALCULATION; THEORETICAL INVESTIGATIONS;

CHEMICAL BONDS;

CRYSTAL STRUCTURE; GARNET; MAGNESIUM; PYROPE;

EID: 0034108304     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am-2000-0425     Document Type: Article

References (42)

1. Akhmatskaya, L., Nobes, R., Milman, V., and Winkler, B. (1999) Theoretical study of the compressibility of pyralspite garnets. Zeitschrift für Kristallographie, 214, 808-819.
2. Armbruster, T. and Geiger, C.A. (1993) Andradite crystal chemistry, dynamic X-site disorder and structural strain in silicate garnets. European Journal of Mineralogy, 5, 59-71.
3. Armbruster, T., Geiger, C.A., and Lager, G.A. (1992) Single crystal X-ray structure study of synthetic pyrope-almandine garnets. American Mineralogist, 77, 518-527.
4. Artioli, G., Pavese, A., and Moze, O. (1996) Dispersion relations of acoustic phonons in pyrope garnet: Relationship between vibrational properties and elastic constants. American Mineralogist, 81, 19-25.
5. Bachelet, G.B., Hamann, D.R., and Schlüter, M. (1982) Pseudopotentials that work: from H to Pu. Physical Review, B26, 4199-4228.
6. Chaplin, T., Price, G.D., and Ross, N.L. (1998) Computer simulation of the infrared and Raman activity of pyrope garnet, and assignment of calculated modes to specific atomic motions. American Mineralogist, 83, 841-847.
7. Cressey, G. (1981) Entropies and enthalpies of aluminosilicate garnets. Contributions to Mineralogy and Petrology, 76, 413-419.
8. 12): an ab initio study. Journal of Physics: Condensed Matter, 8, 8815-8828.
9. Geiger, C.A. (1996) An investigation of the microscopic structural and physiochemical properties of aluminosilicate garnets and their relationships. Habilitationsschrift, Universitat Kiel.
10. Geiger, C.A., Winkler, B., and Langer, K. (1989) Infrared spectra of synthetic almandine-grossular and almandine-pyrope garnet solid solutions: evidence for equivalent site behavior. Mineralogical Magazine, 53, 231-237.
11. 27Al MAS NMR spectroscopy. American Mineralogist, 77, 713-717.
12. Gianozzi, P., de Gironcoli, S., Pavone, P., and Baroni, S. (1991) Ab initio calculation of phonon dispersions in semiconductors. Physical Review, B 43, 7231-7242.
13. Gibbs, G.V. and Smith, J.V. (1965) Refinement of the crystal structure of synthetic pyrope. American Mineralogist, 50, 2032-2039.
14. 2. Physical Review B, 53, 957-960.
15. Hamann, D.R. (1996) Generalized gradient theory for silica phase transitions. Physical Review Letters, 76, 660-663.
16. Hammer, B., Jacobson, K.W., and Norskov, J.K. (1993) Role of nonlocal exchange-correlation in activated adsorption. Physical Review Letters, 70, 3971-3974.
17. Hofmeister, A.M. and Chopelas, A. (1991) Vibrational spectroscopy of end-member silicate garnets. Physics and Chemistry of Minerals, 17, 503-526.
18. Hofmeister, A.M., Fagan, T.J., Campbell, K.M., and Schall, R.B. (1996) Single-crystal IR spectroscopy of pyrope-almandine garnets with minor amounts of Mn and Ca. American Mineralogist, 81, 418-428.
19. Hohenberg, P. and Kohn, W. (1964) Inhomogeneous electron gas. Physical Review, 136, B864-B871.
20. Ihm, J. (1988) Total energy calculations in solid state physics. Reports of Progress in Physics, 51, 105-142.
21. Jones, R.O. and Gunnarsson, O. (1989) The density functional formalism, its applications and prospects. Reviews of Modern Physics, 61, 689-746.
22. Kleinman, L. and Bylander, D.M. (1982) Efficacious form for model pseudopotentials. Physical Review Letters, 48, 1425-1428.
23. Kohn, W. and Sham, L.J. (1965) Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133-A1138.
24. Kolesov, B.A. and Geiger, C.A. (1998) Raman spectra of silicate garnets. Physics and Chemistry of Minerals, 25, 142-151.
25. _ (1999) Low-temperature single-crystal Raman spectrum of pyrope. in prep.
26. Kresse, G. and Hafner, J. (1994) Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements. Journal of Physics: Condensed Matter, 6, 8245-8257.
27. Kryachko, E.S., and Ludena, E.V. (1990) Energy density functional theory of many-electron systems, volume 4 of Understanding Chemical Reactivity. Kluwer Academic Publishers, Dordrecht.
28. Leung, T.C., Chan, C.T., and Harmon, B.N. (1991) Ground-state properties of Fe, Co, Ni and their monoxides: results of the generalized gradient approximation. Physical Review B, 44, 2923-2927.
29. Meagher, E.P. (1982) Silicate Garnets. In Mineralogical Society of America Reviews in Mineralogy, second edition, 5, 25-66.
30. MSI (1998) CASTEP User Guide. Molecular Simulations, Inc., San Diego, California.
31. Parr, R.G. and Yang, W. (1989) Density-functional theory of atoms and molecules. Oxford University Press.
32. Patel, A., Price, G.D., and Medelssohn, M. (1991) A computer simulation approach to modeling the structure, thermodynamics and oxygen isotope equilibria of silicates. Physics and Chemistry of Minerals, 17, 690-699.
33. Pavese, A., Artioli, G., and Prencipe, M. (1995) X-ray single-crystal diffraction study of pyrope in the temperature range 30-973 K. American Mineralogist, 80, 457-464.
34. Pavese, A., Artioli, G., and Moze, O. (1998) Inelastic neutron scattering from pyrope powder: experimental data and theoretical calculations. European Journal of Mineralogy, 1, 59-70.
35. Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A., and Johannopoulos, J.D. (1992) Iterative minimization techniques for ab initio total energy calculations - molecular dynamics and conjugate gradients. Review of Modern Physics. 64, 1045-1097.
36. Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., and Fiolhais, C. (1992). Atoms, molecules, solids and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review, B46, 6671-6687.
37. Pilati, T. Francesco, D., and Gramaccioli, C. M. (1996) Atomic displacement parameters for garnets: a lattice dynamical evaluation. Acta Crystallographica, B52, 239-250.
38. Singh, D.J. (1994) Planewaves, pseudopotentials and the LAPW method. Kluwer Academic Publishers, Boston.
39. Ungaretti, L., Leona, M., Merli, M., and Oberti, R. (1995) Non-ideal solid-solution in garnet: crystal structure evidence and modeling. European Journal of Mineralogy, 7, 1299-1312.
40. Vanderbilt, D. (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Physical Review, B41, 7892-7895.
41. Winkler, B., Dove, M.T., and Leslie, M. (1991) Static lattice energy minimization and lattice dynamics calculations on aluminosilicate minerals. American Mineralogist, 76, 313-331.
42. 3. Acta Cystallographica, 14, 835-837.