Development of a bond-valence based interatomic potential for BiFeO 3 for accurate molecular dynamics simulations

Journal of Physics Condensed Matter

Volumn 25, Issue 10, 2013, Pages

  Liu, Shi ^a   Grinberg, Ilya ^a   Rappe, Andrew M ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC POTENTIAL; CANONICAL ENSEMBLE; COMPLEX OXIDES; DOMAIN WALL ENERGY; INTERATOMIC POTENTIAL; ISOBARIC-ISOTHERMAL ENSEMBLE; LOCAL STRUCTURE; MD SIMULATION; MODEL POTENTIAL; MOLECULAR DYNAMICS SIMULATIONS; TEMPERATURE DEPENDENCE;

DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS;

COMPUTER SIMULATION;

EID: 84874055643     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/25/10/102202     Document Type: Article

References (38)

1. Bhide V G and Multani M S 1965 Solid State Commun. 3 271
2. Moreau J M, Michel C, Gerson R and James W J 1971 J. Phys. Chem. Solids 32 1315
3. Wang J et al 2003 Science 299 1719 (Pubitemid 36337195)
4. Fiebig M, Lottermoser T, Frhlich D, Goltsev A V and Pisarev R V 2002 Nature Lond. 419 818 (Pubitemid 35238563)
5. Kimura T, Kawamoto S, Yamada I, Arima T and Takura Y 2003 Nature Lond. 426 55 (Pubitemid 37441280)
6. Eerenstein W, Mathur N D and Scott J F 2006 Nature 442 759-65 (Pubitemid 44261898)
7. Zhao T et al 2006 Nature Lond. 5 823 (Pubitemid 44574358)
8. Ramesh R and Spaldin N A 2007 Nature Mater. 6 21-9 (Pubitemid 46043269)
9. Catalan G and Scott J F 2009 Adv. Mater. 21 2463
10. Zeches R J et al 2009 Science 326 977
11. Neaton B, Ederer C, Waghmare U V, Spaldin N A and Rabe K M 2005 Phys. Rev. B 71 014113 (Pubitemid 40486273)
12. Baettig P, Ederer C and Spaldin N A 2005 Phys. Rev. B 72 214105 (Pubitemid 43029317)
13. Ravindran P, Vidya R, Kjekshus A and Fjellvåg H 2006 Phys. Rev. B 74 224412 (Pubitemid 44927308)
14. Jung-Hoon L, Min-Ae O, Hyoung C J, Jong S Y and Hyun J M 2012 J. Mater. Chem. 22 1667
15. Prosandeev S, Kornev I A and Bellaiche L 2011 Phys. Rev. Lett. 107 117602
16. Kornev I A, Lisenkov S, Haumont R, Dkhil B and Bellaiche L 2007 Phys. Rev. Lett. 99 227602 (Pubitemid 350198420)
17. Albrecht D, Lisenkov S, Ren W, Rahmedov D, Kornev I A and Bellaiche L 2010 Phys. Rev. B 81 140401
18. Prosandeev S, Kornev I A and Bellaiche L 2011 Phys. Rev. B 83 020102
19. Phillpot S R, Sinnott S B and Asthagiri A 2007 Annu. Rev. Mater. Sci. 37 239 (Pubitemid 47500081)
20. Liu S, Takenaka H, Qi T, Grinberg I and Rappe A M 2012 arXiv:1211.5166
21. Brown I D 2009 Chem. Rev. 109 6858
22. Harvey M A, Baggio S and Baggio R 2006 Acta Crystallogr. B 62 1038 (Pubitemid 44878876)
23. Brown I and Shannon R 1973 Acta Crystallogr. A 29 266
24. Brown I and Wu K K 1976 Acta Crystallogr. B 32 1957
25. Giannozzi P et al 2009 J. Phys.: Condens. Matter 21 395502
26. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
27. Rappe A M, Rabe K M, Kaxiras E and Joannopoulos J D 1990 Phys. Rev. B Rapid Commun. 41 1227
28. http://opium.sourceforge.net - ref-separator -
29. Sepliarsky M and Cohen R E 2002 AIP Conf. Proc. 626 36
30. Sepliarsky M, Asthagiri A, Phillpot S R, Stachiotti M G and Migoni R L 2005 Curr. Opin. Solid State Mater. Sci. 9 107 (Pubitemid 44224159)
31. Zhong W, Vanderbilt D and Rabe K M 1994 Phys. Rev. Lett. 73 1861
32. Waghmare U and Rabe K 1997 Phys. Rev. B 55 6161
33. García A and Vanderbilt D 1998 Appl. Phys. Lett. 72 2981 (Pubitemid 128671659)
34. Bellaiche L, García A and Vanderbilt D 2000 Phys. Rev. Lett. 84 5427
35. Palewicz A, Przeniosło R, Sosnowska I and Hewat A W 2007 Acta Crystallogr. B 63 537 (Pubitemid 47120532)
36. Arnold D C, Knight K S, Morrison F D and Lightfoot P 2011 Phys. Rev. Lett. 107 117602
37. Lubk A, Gemming S and Spaldin N A 2009 Phys. Rev. B 80 104110
38. Diéguez O, Aguado-Puente P, Junquera J and Íñiguez J 2013 Phys. Rev. B 87 024102