Trends in calculation of point and extended defects in wide-gap solids: Periodic models of aperiodic systems

Physica Status Solidi (A) Applications and Materials Science

Volumn 202, Issue 2, 2005, Pages 235-242

  Evarestov, R A ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

APERIODIC SYSTEMS; CYCLIC CLUSTER MODELS; OXYGEN VACANCY; SLAB MODELS;

ALUMINA; MAGNESIA; MATHEMATICAL MODELS; OXYGEN;

CRYSTAL DEFECTS;

EID: 25444447109     PISSN: 18626300     EISSN: 18626319     Source Type: Journal    
DOI: 10.1002/pssa.200460209     Document Type: Conference Paper

References (26)

1. V. T. Saunders, R. Dovesi, C. Roetti, M. Causa, N. M. Harrison, R. Orlando, and C. M. Zicovich-Wilson, CRYSTAL98 Users Manual (University of Torino, Torino, 1998), CRYSTAL2003 Users Manual (University of Torino, Torino, 2003).
2. G. Kresse and J. Furthmuller, VASP Users guide (University of Wien, Wien, 2003).
3. http://psi-k.dl.ac.uk/data/codes.html.
4. C. Pisani, Lect. Notes Chem. 67, 227 (1996).
5. P. Deak, phys. stat. sol. (b) 217, 9 (2000).
6. G. Mallia, R. Orlando, C. Roetti, P. Ugliengo, and R. Dovesi, Phys. Rev. B 63, 35102 (2001).
7. J. Lento, J. L. Mozos, and R. M. Nieminen, J. Phys.: Condens. Matter 14, 2637 (2002).
8. C. R. Catlow and E. A. Kotomin (eds.), Computational Materials Science, NATO Science, Series III: Computer and System Sciences, 187 (IOS Press, Amsterdam, 2003).
9. M. Probert and M. C. Payne, Phys. Rev. B 67, 075204 (2003).
10. R. A. Evarestov, S. Piskunov, E. A. Kotomin, and G. Borstel, Phys. Rev. B 67, 064101 (2003).
11. F. Janetzko, R. A. Evarestov, T. Bredow, and K. Jug, phys. stat. sol. (b) 241, 1032 (2004).
12. J. Carrasco, J. R. B. Gomes, and F. Illas, Phys. Rev. B 69, 064116 (2004).
13. R. A. Evarestov and A. V. Bandura, Int. J. Quantum Chem. 96, 282 (2004).
14. C. Noguera, F. Finocchi, and J. Goniakowski, J. Phys.: Condens. Matter 16, S2509 (2004).
15. L. N. Kantorovich and M. J. Gillan, Surf. Sci. 374, 373 (1997).
16. R. A. Evarestov, E. A. Kotomin, E. Heifets, J. Maier, and G. Borstel, Solid State Commun. 127, 367 (2003).
17. C. Sousa, Coen de Graaf, and F. Illas, Phys. Rev. B 62, 10013 (2000).
18. R. A. Evarestov and V. P. Smirnov, J. Phys. C 9, 3023 (1997).
19. U. Gerstmann, P. Deak, R. Rurali, B. Aradi, Th. Frauenheim, and H. Overhof, Physica B 340-342, 190 (2003).
20. R. A. Evarestov, T. Bredow, and K. Jug, Phys. Solid State 43, 1774 (2001).
21. J. C. Boettger, Phys. Rev. B 49, 16798 (1994).
22. M. J. Methfessel and V. Fiorentiniy, J. Phys.: Condens. Matter 8, 6525 (1996).
23. L. Fu, E. Yaschenko, L. Resca, and R. Resta, Phys. Rev. B 60, 2697 (1999).
24. R. A. Evarestov and A. V. Bandura, Int. J. Quantum Chem. 99, N5 (2004).
25. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
26. URL:http://www.crystal.unito.it.