PL EN


Preferences help
enabled [disable] Abstract
Number of results
2011 | 120 | 2 | 215-220
Article title

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

Content
Title variants
Languages of publication
EN
Abstracts
EN
An important issue in modern solid state chemistry is the development of a general methodology to predict the possible (meta)-stable modifications of a solid. This requires the global exploration of the energy landscape of the chemical system, since each stable phase corresponds to a locally ergodic region of the landscape. The global search in the lead sulfide system has been performed with simulated annealing on the ab initio level, while zinc oxide was studied with an empirical potential using simulated annealing, both at standard and elevated pressure (up to 100 GPa). The local optimization of the modifications found in the PbS system was performed using various density functionals. Next, the energy E(V) and enthalpy H(p) as function of volume and pressure, respectively, were computed for these modifications and their electronic structure was analyzed. The structures found for ZnO were locally optimized on ab initio level (DFT and Hartree-Fock). In both systems the structures found were in good agreement with the experiment. Furthermore, we employed the threshold algorithm to explore the barrier structure of the landscape of ZnO as function of the number of formula units in the simulation cell. Based on the barrier and minima information 2-D models of the energy landscape were constructed.
Keywords
Contributors
author
  • Max Planck Institute for Solid State Research, Heisenbergstraße 1, D-70569 Stuttgart, Germany
author
  • Max Planck Institute for Solid State Research, Heisenbergstraße 1, D-70569 Stuttgart, Germany
author
  • Max Planck Institute for Solid State Research, Heisenbergstraße 1, D-70569 Stuttgart, Germany
author
  • Max Planck Institute for Solid State Research, Heisenbergstraße 1, D-70569 Stuttgart, Germany
References
  • 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. Fernández, J.M. Díaz-Fernández, 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. Morkoç, 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)
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv120n201kz
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.