Ab initio studies of stepped {100} surfaces of KDP crystals

International Journal of Quantum Chemistry

Volumn 100, Issue 5, 2004, Pages 740-745

  Salter, E A ^a   Wierzbicki, A ^a   Land, T ^b  

^a UNIVERSITY OF SOUTH ALABAMA   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

CASTEP; Cluster calculations; Hartree Fock; KDP; Stepped surfaces

Indexed keywords

CASTEP; CLUSTER CALCULATIONS; HARTEE-FOCK; STEPPED SURFACES;

MATHEMATICAL MODELS; MORPHOLOGY; NONLINEAR OPTICS; OPTICAL MATERIALS; POTASSIUM COMPOUNDS; Q SWITCHING; SATURATION (MATERIALS COMPOSITION); SECOND HARMONIC GENERATION;

CRYSTAL GROWTH;

EID: 8344273572     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20238     Document Type: Conference Paper

References (22)

1. Rashkovich, L. N. KDP-family Single Crystals; Adam-Hilger: New York, 1991.
2. de Vries, S. A.; Goedtkindt, P.; Bennett, S. L.; Huisman, W. J.; Zwanenburg, M. J.; Smilgies, D.-M.; De Yoreo, J. J.; van Enckevort, W. J. P; Bennema, P.; Vlieg, E. Phys Rev Lett 1998, 80, 2229.
3. van Enckevort, W. J. P.; van den Berg, A. C. J. F. J Crystal Growth 1998, 183, 441.
4. Ma, D. L.; Tafti, D. K.; Braatz, R. D. Ind Eng Chem Res 2002, 41, 6217.
5. Lindl, J. D. Phys Plasmas 1995, 2, 3933.
6. Dam, B.; Bennema, P.; van Enckevort, W. J. P. J Cryst Growth 1986, 74, 118.
7. Dam, B.; van Enckevort, W. J. P. J Cryst Growth 1984, 69, 306.
8. Sangwal, K. Prog Cryst Growth and Character 1996, 32, 3.
9. Rashkovich, L. N.; Kronsky, N. V. J Cryst Growth 1997, 182, 434.
10. Loiacono, G. M.; Zola, J. J.; Kostecky, G. J Cryst Growth 1982, 58, 495.
11. Belouet, C.; Dunia, E.; Petroff, J. P. J Cryst Growth 1974, 23, 243.
12. Zaitseva, N.; Carman, L.; Smolsky, I.; Torres, R.; Yan, M. J Cryst Growth 1999, 204, 512.
13. Land, T. A.; De Yoreo, J. J.; Martin, T. L.; Palmore, G. T. Crystallog Rep 1999, 44, 655.
14. Sangwal, K.; Torrent-Burgues, J.; Gorostiza, P.; Sanz, F. Cryst Res Technol 1999, 34, 667.
15. Nelmes, R. J.; Tun, Z.; Kuhs, W. F. Ferroelectrics 1987, 71, 125.
16. Roothaan, C. C. J. Rev Mod Phys 1951, 23, 69.
17. Cerius4.2; Accelrys Inc.: San Diego, CA, 2001.
18. Jaguar version 3.5; Schrodinger, Inc.: Portland, OR, 1998.
19. Hay, P. J.; Wadt, W. R. J Chem Phys 1985, 82, 299.
20. CASTEP Users Guide; Accelrys Inc.: San Diego, CA, 2001.
21. Milman, V.; Winkler, B.; White, J. A.; Pickard, C. J.; Payne, M. C.; Akhmatskaya, E. V.; Nobes, R. H. Int J Quantum Chem 2000, 77, 895.
22. Cerius4.8.1; Accelrys Inc.: San Diego, CA, 2001.