Condensed phase ionic polarizabilities from plane wave density functional theory calculations

Journal of Chemical Physics

Volumn 125, Issue 14, 2006, Pages

  Heaton, Robert J ^a   Madden, Paul A ^a   Clark, Stewart J ^b   Jahn, Sandro ^c  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b DURHAM UNIVERSITY   (United Kingdom)

^c GFZ GERMAN RESEARCH CENTRE FOR GEOSCIENCES   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CONDENSED-PHASE COORDINATION ENVIRONMENTS; DIPOLE POLARIZABILITIES; OXIDE IONS; POLARIZATION EFFECTS;

COMPUTER SIMULATION; MOLECULAR STRUCTURE; OPTICAL PROPERTIES; PHASE CONTROL; POSITIVE IONS; PROBABILITY DENSITY FUNCTION;

ELECTROMAGNETIC WAVE POLARIZATION;

EID: 33750006270     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2357151     Document Type: Article

References (54)

1. J. E. Mayer and M. G. Mayer, Phys. Rev. 43, 605 (1933).
2. J. R. Tessman, A. H. Kahn, and W. Shockley, Phys. Rev. 92, 8902 (1953).
3. P. W. Fowler and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.29.1035 29, 1035 (1984); P. W. Fowler and P. A. Madden, J. Phys. Chem. 89, 2581 (1985).
4. P. W. Fowler and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.29.1035 29, 1035 (1984); P. W. Fowler and P. A. Madden, J. Phys. Chem. 89, 2581 (1985).
5. G. D. Mahan and K. R. Subbaswamy, Local Density Theory of Polarizability (Plenum, London, 1990).
6. R. D. Shannon and R. X. Fischer, Phys. Rev. B 73, 23511 (2006).
7. P. W. Fowler and N. C. Pyper, Proc. R. Soc. London, Ser. A 398, 377 (1985).
8. P. W. Fowler and P. Tole, Surf. Sci. 197, 457 (1988).
9. M. Wilson, J. Phys. Chem. B 101, 4917 (1997).
10. M. Wilson, P. A. Madden, P. Jemmer, P. W. Fowler, M. C. Monard, J. Bruno, and R. W. Munn, Mol. Phys. 96, 1457 (1999).
11. A. Aguado and P. A. Madden, Phys. Rev. B 70, 245103 (2004).
12. E. W. Pearson, M. D. Jackson, and R. G. Gordon, J. Phys. Chem. 88, 119 (1984).
13. G. Lamoureux and B. Roux, J. Phys. Chem. B 110, 3308 (2006).
14. P. Jungwirth and D. J. Tobias, J. Phys. Chem. B 1089-5647 10.1021/jp020242g 106, 6361 (2002); P. Jungwirth and D. J. Tobias, J. Phys. Chem. A 109, 379 (2002).
15. P. Jungwirth and D. J. Tobias, J. Phys. Chem. B 1089-5647 10.1021/jp020242g 106, 6361 (2002); P. Jungwirth and D. J. Tobias, J. Phys. Chem. A 109, 379 (2002).
16. A. Morita and S. Kato, J. Chem. Phys. 0021-9606 10.1063/1.479167 110, 11987 (1999); A. Morita, J. Comput. Chem. 23, 1466 (2002).
17. A. Morita and S. Kato, J. Chem. Phys. 0021-9606 10.1063/1.479167 110, 11987 (1999); A. Morita, J. Comput. Chem. 23, 1466 (2002).
18. P. Jemmer, P. W. Fowler, M. Wilson, and P. A. Madden, J. Phys. Chem. B 102, 8377 (1998).
19. N. C. Pyper and P. Popelier, J. Phys.: Condens. Matter 9, 471 (1997).
20. N. C. Pyper, Mol. Phys. 95, 1 (1998).
21. C. Domene, P. W. Fowler, P. A. Madden, Jijun Xu, R. J. Wheatley, and M. Wilson, J. Phys. Chem. A 105, 4136 (2001).
22. P. A. Madden and M. Wilson, Chem. Soc. Rev. 25, 339 (1996).
23. A. Aguado, L. Bernasconi, and P. A. Madden, J. Chem. Phys. 118, 5704 (2003).
24. W. J. Glover and P. A. Madden, J. Chem. Phys. 121, 7293 (2004).
25. D. Marx and J. Hütter, Ab Initio Molecular Dynamics: Theory and Implementation, Modern Methods and Algorithms of Quantum Chemistry, NIC Series Vol. 1 (J. Grotendorst (Ed.), John von Neumann Institut fur Computing, Juelich, 2000), http://www.fz-juelich.de/nic-series/Volume1
26. R. O. Jones and O. Gunnarssson, Rev. Mod. Phys. 61, 689 (1989).
27. J. J. A. van Gijsbergen, V. P. Osinga, O. V. Gritsenko, R. van Leeuwen, J. G. Snijders, E. J. Baerends, J. Chem. Phys. 105, 3142 (1996).
28. C. Domene, P. W. Fowler, P. Jmmer, and P. A. Madden, Chem. Phys. Lett. 299, 51 (1999).
29. P. Mazur, Adv. Chem. Phys. 1, 309 (1958).
30. A. Aguado and P. A. Madden, J. Chem. Phys. 119, 7471 (2003).
31. A. Aguado, L. Bernasconi, S. Jahn, and P. A. Madden, Faraday Discuss. 124, 171 (2003).
32. G. Berghold, C. J. Mundy, A. H. Romero, J. Hütter, and M. Parrinello, Phys. Rev. B 61, 10040 (2000).
33. P. L. Silvestrelli, Phys. Rev. Lett. 82, 3308 (1999).
34. A. J. Stone, The Theory of Intermolecular Interaction (Clarendon, Oxford, 1996).
35. I. Souza, J. Iniguez, and D. Vanderbilt, Phys. Rev. Lett. 89, 117602 (2002).
36. P. Umari and A. Pasquarello, Int. J. Quantum Chem. 101, 666 (2005).
37. K. Refson, P. R. Tulip, and S. J. Clark, Phys. Rev. B 73, 155114 (2006).
38. M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter 14, 2717 (2002).
39. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).
40. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).
41. N. J. Ramer and A. M. Rappe, OPIUM, http://opium.sourceforge.net/
42. P. J. Leonard, At. Data Nucl. Data Tables 14, 22 (1974).
43. C. van Caillie and R. D. Amos, Chem. Phys. Lett. 291, 71 (1998).
44. K. L. Clarke, P. A. Madden, and A. D. Buckingham, Mol. Phys. 36, 301 (1978).
45. C. Domene, P. W. Fowler, P. Jemmer, and P. A. Madden, Mol. Phys. 98, 1391 (2000).
46. H. A. Lorenz, Ann. Phys. Chem. 0003-3804 9, 641 (1880); H. A. Lorenz, Ann. Phys. Chem. 11, 70 (1880).
47. H. A. Lorenz, Ann. Phys. Chem. 0003-3804 9, 641 (1880); H. A. Lorenz, Ann. Phys. Chem. 11, 70 (1880).
48. V. Dimitrov and S. Sakka, J. Appl. Phys. 79, 1736 (1996).
49. E. Kordes, Z. Phys. Chem. Abt. B 44, 249 (1939).
50. I. Grinberg, N. J. Ramer, and A. M. Rappe, Phys. Rev. B 62, 2311 (2000).
51. A. J. Rowley, P. Jemmer, M. Wilson, and P. A. Madden, J. Chem. Phys. 108, 10209 (1998).
52. P. W. Fowler and P. A. Madden, J. Phys. Chem. 89, 2581 (1985).
53. J. H. Harding and N. C. Pyper, Philos. Mag. Lett. 71, 113 (1995).
54. A. Aguado and P. A. Madden, Phys. Rev. Lett. 94, 68501 (2005).