Structure prediction for PbS and ZnO at different pressures and visualization of the energy landscapes

Acta Physica Polonica A

Volumn 120, Issue 2, 2011, Pages 215-220

  Zagorac, D ^a   Schon, J C ^a   Doll, K ^a   Jansen, M ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; QUANTUM CHEMISTRY; SIMULATED ANNEALING; ZINC SULFIDE;

DIFFERENT PRESSURES; EMPIRICAL POTENTIALS; GENERAL METHODOLOGIES; GLOBAL EXPLORATION; LOCAL OPTIMIZATIONS; SOLID STATE CHEMISTRY; STRUCTURE PREDICTION; THRESHOLD ALGORITHMS;

ZINC OXIDE;

EID: 79960123160     PISSN: 05874246     EISSN: 1898794X     Source Type: Journal    
DOI: 10.12693/APhysPolA.120.215     Document Type: Conference Paper

References (52)

1. J.C. schön, M. Jansen, Angew. Chem., Int. Ed. Eng. 35, 1286 (1996).
2. P. Verwer, F. J. J. Leusen, Rew. Comp. Chem. 12, 327 (1998).
3. C. Mellot Draznieks, J.M. Newsam, A.M. Gorman, C.M. Freeman, G. Férey, Angew. Chem., Int. Ed. Eng. 39, 2275 (2000).
4. M. Jansen, Angew. Chem., Int. Ed Eng. 41, 3746 (2002).
5. J.C. Schön, M. Jansen, Mater. Res. Soc. Symp. Proc. 848, (2005).
6. S. L. Price, Phys. Chem. Chem. Phys. 10, 1996 (2008).
7. S.M. Woodley, C.R.A. Catlow, Nature Mater. 7, 937 (2008)
8. J.C. Schön, M. Jansen, Int. J. Mat. Res. 2, 135 (2009)
9. J.C. Schön, K. Doll, M. Jansen, phys. stat. sol. B247, 23 (2010).
10. M. Jansen, K.Doll, J.C. Schön, Acta Cryst. A66, 518 (2010)
11. D.J. Wales, Energy Landscapes, Cambridge University Press, Cambridge 2003.
12. C.R.A. Catlow, J.M. Thomas, C.M. Freeman, P.A. Wright, R.G. Bell, Proc. Roy. Soc. A442, 85 (1993).
13. A.R. Oganov, S. Ono, Nature, 430, 445 (2004).
14. J.C. Schön, I.V. Pentin, M. Jansen, Phys. Chem. Chem. Phys. 8, 1778 (2006).
15. J.C. Schön , Z.P. Cancarevic, M. Jansen, J. Chem. Phys. 121, 2289 (2004).
16. M.A.C. Wevers, J.C. Schön, M. Jansen, J. Solid State Chem. 136, 151 (1998).
17. J.C. Schön, ZAAC 630, 2354 (2004).
18. J.C. schön, Z. Cancarevic, A. Hannemann, M. Jansen, J. Chem. Phys. 128, 194712 (2008).
19. A.R. Oganov, C.W. Glass, J. Chem. Phys. 124, 244704 (2006).
20. C.J. Pickard, R.J. Needs, Phys. Rev. B 76, 144114 (2007).
21. K. Doll, J.C. Schön, M. Jansen, Phys. Chem. Chem. Phys. 9, 6128 (2007).
22. K. Doll, J.C. Schön, M. Jansen, Phys. Rev. B 78, 144110 (2008).
23. A. Kulkarni, K. Doll, J.C. schön, M. Jansen, J. Phys. Chem. B 47, 114 (2010).
24. S. Kirkpatrick, C.D. Gelatt Jr, M.P. Vecchi, Science 220, 671 (1983).
25. J.C. schön, H. Putz, M. Jansen, J. Phys. Cond. Mattter. 8, 143 (1996).
26. R. Hundt, J.C. schön, A. Hannemann, M. Jansen, J. Appl. Cryst. 32, 413 (1999).
27. A. Hannemann, R. Hundt, J.C. schön, M. Jansen, J. Appl. Cryst. 31, 922 (1998).
28. R. Hundt, J.C. schön, M. Jansen, J. Appl. Cryst. 39, 6 (2006).
29. D. Sheppard, R. Terrell, G. Henkelman, J. Chem. Phys. 128, 134106 (2008).
30. Xiaofei Liu, Mingde Zhang, Inter. J. Infrared Millimeter Waves 21, 1697 (2000).
31. Y. Noda, K. Matsumoto, S. Ohba, Y. Saito, K. Toriumi, Y. Iwata, I. Shibuya, Acta Crystallographica C43, 1443 (1987).
32. T.K. Chattopadhyay, H.G. von Schnering, W.A. Grosshans, W.B. Holzapfel, Physica B, C 139, 356 (1986).
33. A.Grzechnik, K.Friese, J.Phys.Condens.Matter. 22, 095402 (2010).
34. K. Knorr, L. Ehm, B. Winkler, W. Depmeier, Eur. Phys. J. B31, 297 (2003).
35. Yu.S. Ponosov, S.V. Ovsyannikov, S.V. Streltsov, V.V. Shchennikov, K. Syassen, High Pressure Research 29, 224 (2009).
36. D. Zagorac, K. Doll, J.C. schön, M. Jansen, Phys. Rev. B, submitted.
37. A. Hernandez-Battez, R. González, J.L. Viesca, J.E. Fernandez, J.M. Díaz-Fernandez, A. Machado, R. Chou, J. Riba, Wear 265, 422 (2008).
38. H. Sowa, H. Ahsbahs, J. Appl. Cryst. 39, 169 (2006).
39. S. Cui, W. Feng, H. Hu, Z. Feng, Y. Wang, J. of Alloys, Compounds 476, 306 (2009).
40. U. Ozgur, Ya.I. Alivov, C. Liu, A. Teke, M.A. Reshchikov, S. Dogan, V. Avrutin, S.-J. Cho, H. Morkoc., J. Appl. Phys. 98, 041301 (2005).
41. J.C. schön, M. Jansen, Comp. Mater. Sci. 4, 43 (1995).
42. C.L. Pueyo, S. Siroky, S. Landsmann, M.W.E. van den Berg, M.R. Wagner, J.S. Reparaz, A. Hoffmann, S. Polarz, Chem. Mater. 22, 4263 ( 2010).
43. C. Tusche, H.L.Meyerheim, J. Kirschner, PRL 99, 026102 (2007).
44. D. Heidrich, W. Kliesch, W. Quapp, Properties of Chemically Interesting Potential Energy Landscapes, Springer, Heidelberg 1991.
45. J.C. Gower, Biometrika 53, 325 (1966).
46. K.H. Hoffmann, P. Sibani, Phy. Rev. A 38, 4261 (1988).
47. A. Heuer, Phys. Rev. Lett. 78, 4051 (1997).
48. T. Komatsuzaki, K. Hoshino, Y. Matsunga, G.J. Rylance, R.L. Johnston, D.J. Wales, J. Chem. Phys. 122, 084714 (2005).
49. J.P.K. Doye, C.P. Massen, Cond. Mat. 1, 0411144 (2004).
50. M.H. Trauth, Matlab - Recipes for Earth Sciences. Springer, Potsdam 2007.
51. M.A.C. Wevers, J.C. schön, M. Jansen, J. Phys.: Cond. Matter. 11, 6487 (1999).
52. H.Y. Wu, X.L. Cheng, C.H. Hu, P. Zhou, Physica B 405, 606 (2010).