Computer modeling of trapped holes in barium titanate

Materials Science Forum

Volumn 239-241, Issue , 1997, Pages 341-344

  Donnerberg, H ^a  

^a UNIVERSITY OF OSNABRÜCK   (Germany)

Author keywords

Acceptor Defects; Barium Titanate; Density Functional Theory; Embedded Cluster Simulations; Hartree Fock Approximation; Holes; M ller Plesset Perturbation Theory; Shell Model

Indexed keywords

APPROXIMATION THEORY; BARIUM COMPOUNDS; BARIUM TITANATE; CALCULATIONS; COMPUTER SIMULATION; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

ACCEPTOR DEFECTS; DENSITY FUNCTIONAL THEORY; EMBEDDED CLUSTER SIMULATIONS; HARTREE-FOCK APPROXIMATION; MOLLER-PLESSET PERTURBATION THEORY; SHELL MODEL; TRAPPED HOLES;

POINT DEFECTS;

EID: 0030699823     PISSN: 02555476     EISSN: 16629752     Source Type: Book Series    
DOI: 10.4028/www.scientific.net/msf.239-241.341     Document Type: Article

References (10)

1. E. Possenriede, P. Jacobs, H. Kröse, and O. F. Schirmer, Appl. Phys. A55, 73 (1992).
2. H. Donnerberg and A. Birkholz, J. Phys.: Condens. Matter 7, 327 (1995).
3. H. Donnerberg, J. Phys.: Condens. Matter 7, L689 (1995).
4. M. Leslie, Solid State Ionics 8, 243 (1983).
5. C. R. A. Catlow and W. C. Mackrodt (Ed.), Computer Simulation of Solids, Lecture Notes in Physics 166, Springer Verlag (Berlin, Heidelberg, New York 1982).
6. G. V. Lewis and C. R. A. Catlow, J. Phys. Chem. Solids 47, 89 (1986).
7. H. Donnerberg and R. H. Bartram, J. Phys.: Condens. Matter 8, 1687 (1996).
8. R. D. Amos and et al., Cambridge Analytic Derivatives Package (CADPAC) version 5.2 (Cambridge 1994).
9. T. Varnhorst, O. F. Schirmer, H. Kröse, R. Scharfschwerdt, and Th. W. Kool, Phys. Rev. B53, 116 (1996).
10. E. Possenriede, P. Jacobs, and O. F. Schirmer, J. Phys.: Condens. Matter 4, 4719 (1992).