Magnetic interactions and electronic structure of uvarovite and andradite garnets. an ab initio all-electron simulation with the CRYSTAL06 program

International Journal of Quantum Chemistry

Volumn 110, Issue 2, 2010, Pages 338-351

  Meyer, A ^a   Pascale, F ^b   Zicovich Wilson, C M ^c   Dovesi, R ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b Nancy University CNRS   (France)

^c UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

Author keywords

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

Indexed keywords

AB INITIO; ADDITIVITY; ANDERSONS; ANTIFERROMAGNETICS; DENSITY OF STATE; EXCHANGE COUPLING CONSTANTS; EXPERIMENTAL DATA; EXPERIMENTAL OBSERVATION; FE-IONS; GAUSSIAN BASIS SETS; GAUSSIANS; GROSSULAR; MAGNETIC INTERACTIONS; MAGNETIC PHASIS; MULLIKEN POPULATIONS; NEAREST NEIGHBORS; PERIODIC CALCULATIONS; SPIN DENSITY MAPS; SUPEREXCHANGES;

ANTIFERROMAGNETISM; CALCIUM; CHROMIUM; COMPUTATIONAL CHEMISTRY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GARNETS; GROUND STATE; IRON COMPOUNDS; POPULATION STATISTICS; SILICATE MINERALS; SPIN DYNAMICS; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY;

EID: 75749128277     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22302     Document Type: Conference Paper

References (49)

1. Deer, W.; Howie, R.; Zussman, J. An Introduction to the Rock Forming Minerals; Wiley: New York, 1992.
2. Pavese, A.; Artioli, G.; Prencipe, M. Am Miner 1995, 80, 457.
3. Bass, D. J. J Geophys Res 1986, 91, 7505.
4. Conrad, P.; Zha, C.; Mao, H.; Hemley, R. Am Miner 1999, 84, 374.
5. Hofmeister, A. M.; Chopelas, A. Phys Chem Miner 1991, 17, 503.
6. Chopelas, A. Phys Chem Miner 2005, 32, 525.
7. Mittal, R.; Chaplot, S.; Choundry, N. Phys Rev B 2001, 64, 094302.
8. Armbruster, T.; Geiger, C. A. Eur J Miner 1993, 5, 59.
9. Hofmeister, A. M.; Chopelas, A. Am Miner 1991, 76, 880.
10. Klemme, S.; van Miltenburg, J. C.; Javorsky, P.; Wastin, F. Am Miner 2005, 90, 663.
11. White, W B.; Moore, R. K. Am Miner 1972, 57, 1692.
12. Belov, K. P.; Sokolov, V. I. Sov Phys Usp 1977, 20, 149.
13. Plakhti, V. P.; Golosovskii, I. V. Sov Phys-Solid State 1973, 14, 9.
14. Brueckel, T.; Chernenkov, Y.; Dorner, B.; Plakhty, V. P.; Smirnov, O. P. Z Phys B: Condens Matter 1989, 79, 389.
15. Plakhty, V.; Golosovsky, I.; Gukasov,A.; Smirnov, O.; Brueckel, T.; Dorner, B.; Burlet, P. Z Phys B: Condens Matter 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 Comput Chem 2008, 29, 2268.
19. Kolesov, B.; Geiger, C. A. Phys Chem Miner 1998, 25, 142.
20. Kolesov, B.; Geiger, C. A. Phys Chem Miner 2000, 27, 645.
21. Rivero, P.; de P. R. Moreira, I.; Illas, F. J Phys Conf Ser 2008, 117, 012025.
22. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; ZicovichWilson, C. M.; Pascale, F.; Doll, K.; Harrison, N. M.; Civalleri, B.; Bush, I. J.; D'Arco, P.; Llunell, M. Crystal06 User's Manual; Università di Torino: Torino, 2006.
23. Becke, A. D. J Chem Phys 1993, 98, 5648.
24. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH Verlag GmbH: Weinheim, 2000.
25. Zicovich-Wilson, C. M.; Pascale, F.; Roetti, C.; Orlando, R.; Saunders, V. R.; Dovesi, R. J Comput Chem 2004, 25, 1873.
26. Prencipe, M.; Pascale, F.; Zicovich-Wilson, C. M.; Saunders, V. R.; Orlando, R.; Dovesi, R. Phys Chem Miner 2004, 31, 559.
27. Orlando, R.; Torres, F. J.; Pascale, F.; Ugliengo, P.; ZicovichWilson, C. M.; Dovesi, R. J Phys Chem B 2006, 110, 692.
28. Tosoni, S.; Pascale, F.; Ugliengo, P.; Orlando, R.; Saunders, V. R.; Dovesi, R. Mol Phys 2005, 103, 2549.
29. de P. R. Moreira, I.; Illas, F.; Martin, R. L. Phys Rev B 2002, 65, 155102.
30. Patterson, C. H. Phys Rev B 2008, 77, 094523.
31. Towler, M. D.; Dovesi, R.; Saunders, V. R. Phys Rev B1995, 52, 10150.
32. Dovesi, R.; Fava, F. F.; Roetti, C.; Saunders, V. R. Faraday Discuss 1997, 106, 173.
33. Reinhardt, P.; Habas, M. P.; Dovesi, R.; de P. R. Moreira, I.; Illas, F. Phys Rev B 1999, 59, 1016.
34. de P. R. Moreira, I.; Dovesi, R.; Roetti, C.; Saunders, V. R.; Orlando, R. Phys Rev B 2000, 62, 7816.
35. de P. R. Moreira, I.; Dovesi, R. Int J Quantum Chem 2002, 99, 805.
36. Corà, F.; Alfredsson, M.; Mallia, G.; Middlemiss, D. S.; Mackrodt, W. C.; Dovesi, R.; Orlando, R. Struct Bonding 2004, 113, 171.
37. Muñoz, D.; Harrison, N. M.; Illas, F. Phys Rev B 2004, 69, 085115.
38. Ruiz, E.; Llunell, M.; Alemany, P. J Solid State Chem 2003, 176, 400.
39. Markovits, A.; Skalli, M. K.; Minot, C.; Pacchioni, G.; Lòpez, N.; Illas, F. J Chem Phys 2001, 115, 8172.
40. Baranek, P.; Pinarello, G.; Pisani, C.; Dovesi, R. Phys Chem Chem Phys 2000, 2, 3893.
41. Adamo, C.; Barone, V. Chem Phys Lett 1998, 298, 113.
42. Wojdel, J. C.; de P. R. Moreira, I.; Bromley, S. T.; Illas, F. Phys Rev B 2008, 128, 044713.
43. Availabel at: www.theochem.unito.it/garnets.
44. Reinhardt, P.; de P. R. Moreira, I.; de Graaf, C.; Illas, F.; Dovesi, R. Chem Phys Lett 2000, 319, 625.
45. de Jongh, L. J.; Block, R. Physica B 1975, 69, 568.
46. Prandl, W Solid State Commun 1972, 10, 529.
47. Bencini, A.; Totti, F. J Chem Theory Comput 2009, 5, 144.
48. Anderson, P. W Solid State Phys 1963, 14, 99.
49. Yosida, K. Theory of Magnetism; Series in Solid-State Science, Vol.122, Springer-Verlag: Berlin, 1996.