Unrestricted Hartree-Fock treatment of paramagnetic defect centers in non-magnetic crystals VI

Computer Physics Communications

Volumn 96, Issue 2-3, 1996, Pages 152-166

  Pisani, C ^a   Birkenheuer, U ^a  

^a UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

PARAMAGNETISM; PERTURBATION TECHNIQUES;

HARTREE FOCK TREATMENT; NONMAGNETIC CRYSTALS; OCCUPATION NUMBER; PERTURBED CLUSTER EQUATIONS; SOFTWARE PACKAGE EMBED; SPIN ORBITAL; SPIN POLARIZED DEFECTS;

CRYSTAL DEFECTS;

EID: 0030214331     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/0010-4655(96)00054-9     Document Type: Article

References (25)

1. C. Pisani, F. Corà, R. Nada and R. Orlando, Comput. Phys. Commun. 82 (1994) 139.
2. C. Pisani, S. Casassa and F. Corà, Comput. Phys. Commun. 82 (1994) 157.
3. C. Pisani and F. Corà, Comput. Phys. Commun. 82 (1994) 168.
4. C. Pisani and F. Corà, Comput. Phys. Commun. 82 (1994) 179.
5. C. Pisani and F. Corà, Comput. Phys. Commun. 82 (1994) 187.
6. C. Pisani, F. Corà, R. Nada and R. Orlando, EMBED93 User's manual (Gruppo di Chimica Teorica, Università di Torino, 1993).
7. B. Henderson, Defects in Crystalline Solids (Arnold, London, 1972) ch. 4.
8. R.A. Evarestov, Molecular Models of Point Defects in Widegap Solids (Zinatne, Riga, 1983) [in Russian].
9. W. Hayes and A.M. Stoneham, Defects and Defect Processes in Non-Metallic Solids (Wiley, New York, 1985).
10. F. Agullo-Lopez, C.R.A. Callow and P.D. Townsend, Point Defects in Materials (Academic Press, London, 1988).
11. F.M. Michel-Calendini, K. Bellafrouh and H. Chermette, Phys. Rev. B 50 (1994) 12326.
12. H. Alexander, in: Point and Extended Defects in Semiconductors, NATO ASI Series B 202, eds. G. Benedek, A. Cavallini and W. Schröter (Plenum Press, New York, 1989) p. 51.
13. B.C. Gates, Catalytic Chemistry (Wiley, New York, 1991).
14. P.S. Bagus, G. Pacchioni, C. Sousa, T. Minerva and F. Parmigiani, Chem. Phys. Lett. 196 (1992) 641; G. Pacchioni, G. Cogliandro and P.S. Bagus, Int. J. Quantum Chem. 42 (1992) 1115.
15. P.S. Bagus, G. Pacchioni, C. Sousa, T. Minerva and F. Parmigiani, Chem. Phys. Lett. 196 (1992) 641; G. Pacchioni, G. Cogliandro and P.S. Bagus, Int. J. Quantum Chem. 42 (1992) 1115.
16. A. Szabo and N.S. Ostlund, Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory (McGraw-Hill, New York, 1989) ch. 3.8.7.
17. U. Birkenheuer, Spin-polarized defects in crystals and open-shell adsorbates at their surfaces, in: Hartree-Fock Theory of the Electronic Structure of Solids, HCM Network School (Torino, 1995).
18. D.E. Williams, in: Reviews in Computational Chemistry, Vol. 2, eds. K.B. Lipkowitz and D.E. Boyd (VCH, New York, 1991) p. 219.
19. R. Nada, V.R. Saunders and C. Pisani, Chem. Phys. 169 (1993) 297.
20. E.R. Davidson and D. Feller, Chem. Rev. 86 (1986) 681.
21. R. Dovesi, V.R. Saunders and C. Roetti, CRYSTAL92 User's Manual (Gruppo di Chimica Teorica, Università di Torino, SERC Laboratory, Daresbury, 1992).
22. J. Cioslowski, J. Chem. Phys. 89 (1988) 2126.
23. V.R. Saunders, C. Freyria-Fava, R. Dovesi, L. Salasco and C. Roetti, Molec. Phys. 77 (1992) 629.
24. C. Pisani, R. Dovesi and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Solids, Lecture Notes in Chemistry, Vol. 48 (Springer, Berlin, 1988).
25. M. Causà, R. Dovesi, C. Pisani and C. Roetti, Phys. Rev. B 33 (1986) 1308.