Magnetic interactions in Ca3Fe2Ge3O 12 and Ca3Cr2Ge3O12 garnets. An ab initio all-electron quantum mechanical simulation

International Journal of Quantum Chemistry

Volumn 110, Issue 12, 2010, Pages 2192-2201

  Meyer, A ^a   Perger, W F ^b   Demichelis, R ^a   Civalleri, B ^a   Dovesi, R ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b MICHIGAN TECHNOLOGICAL UNIVERSITY   (United States)

Author keywords

Ab initio; Charge and spin density maps; Gaussian basis sets; Ge garnets; Magnetism; Periodic calculations; Transition metals

Indexed keywords

AB INITIO; GAUSSIAN BASIS SETS; GE GARNETS; PERIODIC CALCULATIONS; SPIN DENSITY MAPS;

CALCIUM; CHROMIUM; CRYSTAL ATOMIC STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GARNETS; GAUSSIAN DISTRIBUTION; GERMANIUM; GROUND STATE; MAGNETIC MATERIALS; QUANTUM CHEMISTRY; QUANTUM THEORY; SILICATE MINERALS; SPIN DYNAMICS; TRANSITION METALS;

MAGNETISM;

EID: 77955169963     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22694     Document Type: Article

References (44)

1. Deer,W.; Howie, R.; Zussman, J. An Introduction to the Rock Forming Minerals; John Wiley: New York, 1992.
2. Pavese, A.; Artioli, G.; Prencipe, M.Am Mineral 1995, 80, 457.
3. Bass, D. J. J Geophys Res 1986, 91, 7505.
4. Conrad, P.; Zha, C.; Mao, H.; Hemley, R.Am Mineral 1999, 84, 374.
5. Hofmeister,A.M.; Chopelas, A. Phys Chem Min 1991, 17, 503.
6. Chopelas, A. Phys Chem Min 2005, 32, 525.
7. Mittal, R.; Chaplot, S.; Choundry, N. Phys Rev B 2001, 64, 094302.
8. Armbruster, T.; Geiger, C. A. Eur J Mineral 1993, 5, 59.
9. Hofmeister, A. M.; Chopelas, A. Am Mineral 1991, 76, 880.
10. Klemme, S.; van Miltenburg, J. C.; Javorsky, P.;Wastin, F.Am Mineral 2005, 90, 663.
11. White, W. B.; Moore, R. K. Am Mineral 1972, 57, 1692.
12. Belov, K. P.; Sokolov, V. I. Soviet Phys Uspekihi 1977, 20, 149.
13. Brueckel, T.; Dorner, B.; Gukasov,A. G.; Plakhty, V. P.; Prandl, W.; Shender, E. F.; Smirnow, O. P. Z Phys B Cond Mat 1988, 79, 389.
14. Brueckel, T.; Chernenkov, Y.; Dorner, B.; Plakhty, V. P.; Smirnov, O. P. Z Phys B Cond Mat 1989, 79, 389.
15. Plakhty,V.; Golosovsky, I.; Gukasov, A.; Smirnov, O.; Brueckel, T.; Dorner, B.; Burlet, P. Z Phys B 1993, 92, 443.
16. Pascale, F.; Zicovich-Wilson, C. M.; Orlando, R.; Roetti, C.; Ugliengo, P.; Dovesi, R. J Phys Chem B 2005, 109, 6146.
17. Pascale, F.; Catti, M.; Damin, A.; Orlando, R.; Saunders, V. R.; Dovesi, R. J Phys Chem B 2005, 109, 6146.
18. Zicovich-Wilson, C. M.; Torres, F. J.; Pascale, F.; Valenzano, L.; Orlando, R. J Comp Chem 2008, 29, 2268.
19. Kolesov, B.; Geiger, C. A. Phys Chem Min 1998, 25, 142.
20. Kolesov, B.; Geiger, C. A. Phys Chem Min 2000, 27, 645.
21. Sluiter, M. H. F.; Vinograd, V.; Kawazoe, Y. Phys Rev B 2004, 70, 184120.
22. Freeman, C. L.; Allan, N. L.; van Westrenen, W. Phys Rev B 2006, 74, 134203.
23. Rivero, P.; de P. R. Moreira, I.; Illas, F. J Phys Conf Ser 2008, 117, 012025.
24. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, P.; Llunell, M. Crystal06 user's manual; Universitá di Torino: Torino, 2006.
25. Becke, A. D. J Chem Phys 1993, 98, 5648.
26. Adamo, C.; Barone, V. Chem Phys Lett 1998, 298, 113.
27. de P. R. Moreira, I.; Illas, F.;Martin, R. L. Phys Rev B 2002, 65, 155102.
28. Patterson, C. H. Phys Rev B 2008, 77, 094523.
29. Towler,M. D.; Dovesi, R.; Saunders, V. R. Phys Rev B 1995, 52, 10150.
30. Dovesi, R.; Fava, F. F.; Roetti, C.; Saunders, V. R. Faraday Discuss 1997, 106, 173.
31. Reinhardt, P.; Habas, M. P.; Dovesi, R.; de P. R. Moreira, I.; Illas, F. Phys Rev B 1999, 59, 1016.
32. de P. R. Moreira, I.; Dovesi, R.; Roetti, C.; Saunders, V. R.; Orlando, R. Phys Rev B 2000, 62, 7816.
33. de P. R. Moreira, I.; Dovesi, R. Int J Quant Chem 2002, 99, 805.
34. Corà, F.; Alfredsson, M.; Mallia, G.; Middlemiss, D. S.; Mackrodt, W. C.; Dovesi, R.; Orlando, R. Struct Bonding 2004, 113, 171.
35. Muñoz, D.; Harrison, N. M.; Illas, F. Phys Rev B 2004, 69, 085115.
36. Ruiz, E.; Llunell, M.;Alemany, P. J Solid State Chem 2003, 176, 400.
37. Markovits, A.; Skalli, M. K.; Minot, C.; Pacchioni, G.; Lòpez, N.; Illas, F. J Chem Phys 2001, 115, 8172.
38. Wojdel, J. C.; de P. R. Moreira, I.; Bromley, S. T.; Illas, F. Phys Rev B 2008, 128, 044713.
39. www.theochem.unito.it/garnets.
40. Reinhardt, P.; de P. R.Moreira, I.; de Graaf, C.; Illas, F.; Dovesi,R. Chem Phys Lett 2000, 319, 625.
41. de Jongh, L. J.; Block, R. Physica B 1975, 69, 568.
42. Plakhti, V. P.; Golosovskii, I. V. Soviet Phys Solid State 1973, 14, 9.
43. Prandl, W. Solid State Commun 1972, 10, 529.
44. Anderson, P. W. Solid State Phys 1963, 14, 99.