Ab initio calculation of electric-field-gradient tensors of forsterite

American Mineralogist

Volumn 81, Issue 5-6, 1996, Pages 545-549

  Winkler, Björn ^a   Blaha, Peter ^b   Schwarz, Karlheinz ^b  

^a UNIVERSITY OF KIEL   (Germany)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC FIELD MEASUREMENT; ELECTRIC FIELDS; LOCAL DENSITY APPROXIMATION; OLIVINE; TENSORS;

AB INITIO BAND STRUCTURE; AB INITIO CALCULATIONS; ELECTRIC FIELD GRADIENT TENSORS; ELECTRIC FIELD GRADIENTS; EXCHANGE-CORRELATION POTENTIAL; GENERALIZED GRADIENT APPROXIMATIONS; NUCLEAR QUADRUPOLE MOMENT; PARAMETER-FREE MODELING;

CALCULATIONS;

CRYSTAL STRUCTURE; ELECTRIC FIELD GRADIENT; FORSTERITE; OLIVINE;

EID: 0030454297     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am-1996-5-602     Document Type: Article

References (23)

1. 3N. Physical Review Letters, 54, 1192-1195.
2. Blaha, P., Schwarz, K., and Dederichs, P.H. (1988) 1st principles calculation of the electric field gradient in hcp metals. Physical Review B, 37, 2792-2796.
3. Blaha, P., Schwarz, K., and Sorantin, P. (1990) Full potential linearized augmented plane wave programs for crystalline systems. Computer Physics Communication, 59, 399-415.
4. Blaha, P., Schwarz, K., Dufek, P., and Augustyn, R. (1995) WIEN95. Technical University of Vienna.
5. Brown, G.E. (1970) The crystal chemistry of the olivines. Ph.D. thesis, Virginia Polytechnic Institute and State University, Blacksburg, Virginia (not seen, extracted from Mineralogical Society of America Reviews in Mineralogy, 5, 275-381).
6. 4 with dynamic polarization technique. Physics Letters, 66A, 150-152.
7. 4. Physics Letters A, 118, 98-102.
8. Fujino, K., Sasaki, S., Takeuchi, Y., and Sadanaga, R. (1981) X-ray determination of electron distributions in forsterite, fayalite and tephroite. Acta Crystallographica, B37, 513-518.
9. Hazen, R.M. (1976) Effects of temperature and pressure on the crystal structure of forsterite. American Mineralogist, 61, 1280-1293.
10. Kirkpatrick, R.J. (1988) MAS NMR spectroscopy of minerals and glasses. In Mineralogical Society of America Reviews in Mineralogy, 18, 341-404.
11. Kohler, B., Wilke, S., Scheffler, M., Kouba, R., and Ambrosch-Draxl, C. (1996) Force calculation and atomic structure optimization for the full-potential linearized augmented plane wave code WIEN. Computer Physics Communication, 94, 31-48.
12. Mueller, K.T., Baltisberger, J.H., Wooten, E.W., and Pines, A. (1992) Isotropic chemical shifts and quadrupolar parameters for oxygen-17 using dynamic-angle spinning NMR. Journal of Chemical Physics, 96, 7001-7004.
13. Ozolins, V.E., and Körling, M. (1993) Full-potential calculations using the generalized gradient approximation: Structural properties of transition metals. Physical Review B, 48, 18304-18307.
14. 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 B, 46, 6671-6687.
15. Schramm, S., and Oldfield, E. (1984) High resolution oxygen-17 NMR of solids. Journal of the American Chemical Society, 106, 2502-2506.
16. Schwab, R.G., and Küstner, D. (1977) Präzisionsgitterkonstantenbestimmung zur Festlegung röntgenographischer Bestimmungskurven für synthetische Olivine der Mischkristallreihe Forsterit-Fayalit. Neues Jahrbuch für Mineralogie Monatshefte, 5, 205-215.
17. 7-x. Physical Review B, 42, 2051-2061.
18. 29Si MAS NMR chemical shift and silicate mineral structure. European Journal of Mineralogy, 3, 751-768.
19. Singh, D.J. (1991) Ground states properties of lanthanum: Treatment of extended core states. Physical Review B, 43, 6388-6392.
20. _ (1994) Plane waves, pseudopotentials and the LAPW method, 115 p. Kluwer Academics, Boston.
21. Smith, K.A., Kirkpatrick, R.J., Oldfield, E., and Henderson, D.M. (1983) High-resolution silicon-29 nuclear magnetic resonance spectroscopic study of rock-forming silicates. American Mineralogist, 68, 1206-1215.
22. 29Si NMR shielding tensor in forsterite. Physics and Chemistry of Minerals, 19, 338-342.
23. Yu, R.C., Singh, D., and Krakauer, H. (1991) All-electron and pseudo-potential force calculations using the linearized-augmented plane wave method. Physical Review B, 43, 6411-6422.