High-pressure decomposition of MCr2O4 spinels (M=Mg, Mn, Zn) by ab initio methods

Physics and Chemistry of Minerals

Volumn 26, Issue 5, 1999, Pages 389-395

  Catti, M ^a   Freyria Fava, F ^b   Zicovich, C ^c   Dovesi, R ^b  

^a UNIVERSITY OF MILAN   (Italy)

^b UNIVERSITY OF TURIN   (Italy)

^c CSIC   (Spain)

Author keywords

Ab initio Calculation; Chromium; High pressure decomposition; Spinels

Indexed keywords

DECOMPOSITION; HIGH PRESSURE; PHASE TRANSITION; SPINEL;

EID: 0032845456     PISSN: 03421791     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002690050199     Document Type: Article

References (21)

1. Aprà E (1996) Hartree-Fock Treatment of Spin-Polarized Crystals. In: Pisani C (ed) Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials. Springer, Berlin, pp 101-112
2. 3 oxides (Me=Ti, V, Cr, Fe, Co, Ni). Faraday Discuss Chem Soc 106:189-204
3. 4 (spinel) versus pressure. Phys Rev B 49: 14179-14187
4. 3 by theoretical methods. J Phys Chem Solids 57:1735-1741
5. 2-stishovite assemblage. Phys Chem Minerals 21: 285-293
6. Dovesi R, Saunders VR, Roetti C, Causá M, Harrison NM, Orlando R, Aprà E (1996) CRYSTAL95. User's manual. University of Torino (Italy) and CCLRC Daresbury Laboratory (UK)
7. 4 spinel. J Phys Condens Matter 9:10715-10724
8. Hamann DR (1996) Generalized gradient theory for silica phase transitions. Phys Rev Lett 76:660-663
9. Hehre WH, Radom L, Schleyer PR, Pople JA (1986) Ab initio molecular orbital theory. Wiley, New York
10. Jaffe JE, Hess AC (1993) Hartree-Fock study of phase changes in ZnO at high pressure. Phys Rev B 48:7903-7909
11. Krupicka S, Novak P ( 1982) Oxide spinels. Ch. 4 In: Wohlfarth EP (ed) Ferromagnetic Materials, vol 3. North Holland, Amsterdam, pp 189-304
12. Milman V (1997) Density functional theory: technology for total energy calculations. In: Winkler B (ed)1st Kiel Workshop on the application of computer simulations to mineralogy. University of Kiel, pp 79-101
13. Müller F, Kleppa OJ (1973) Thermodynamics of formation of chromite spinels. J Inorg Nucl Chem 35:2673-2678
14. Navrotsky A, Kleppa OJ (1967) The thermodynamics of cation distributions in simple spinels. J inorg nucl Chem 29:2701-2714
15. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 46:6671-6687
16. Raccah PM, Bouchard RJ, Wold A (1966) Crystallographic study of chromium spinels. J Appl Phys 37:1436-1437
17. 3. J Appl Phys 50:5285-5291
18. Sumino Y, Anderson OL, Susuki I (1983) Temperature coefficients of elastic constants of single crystal MgO between 80 and 1300 K. Phys Chem Minerals 9:38-47
19. Towler MD, Allan NL, Harrison NM, Saunders VR, Mackrodt WC, Aprà E (1994) Ab initio study of MnO and NiO. Phys Rev B 50:5041-5054
20. Weast RC (ed) (1987) Handbook of chemistry and physics. Chemical Rubber Company, Boca Raton
21. Wyckoff RWG (1964) Crystal structures, vol 3. Interscience Publishers, Wiley, New York