Interatomic potentials for strontium titanate: An assessment of their transferability and comparison with density functional theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 6, 2008, Pages

  Benedek, Nicole A ^a   Chua, Alvin L S ^a   Elsässer, Christian ^b   Sutton, Adrian P ^a   Finnis, Mike W ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b FRAUNHOFER INSTITUTE FOR MECHANICS OF MATERIALS IWM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 50049097766     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.064110     Document Type: Article

References (51)

1. A. P. Sutton and V. Vitek, Philos. Trans. R. Soc. London, Ser. A PTRMAD 0962-8428 10.1098/rsta.1983.0020 309, 1 (1983).
2. H. Van Swygenhoven, P. M. Derlet, and A. G. Froseth, Nat. Mater. NMAACR 1476-1122 10.1038/nmat1136 3, 399 (2004).
3. S. von Alfthan, K. Kaski, and A. P. Sutton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.245317 76, 245317 (2007).
4. K. Szot, W. Speier, G. Bihlmayer, and R. Waser, Nat. Mater. NMAACR 1476-1122 10.1038/nmat1614 5, 312 (2006).
5. H. Ohta, Mater. Today MTOUAN 1369-7021 10.1016/S1369-7021(06)71791-6 10, 44 (2007).
6. V. Vitek, Philos. Mag. PHMAA4 0031-8086 10.1080/14786436808227500 18, 773 (1968).
7. O. Kienzle and F. Ernst, J. Am. Ceram. Soc. 80, 1639 (1997). 0002-7820
8. Z. Zhang, W. Sigle, F. Phillipp, and M. Rühle, Science SCIEAS 0036-8075 10.1126/science.1089785 302, 846 (2003).
9. S. Hutt, S. Köstlmeier, and C. Elsässer, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/13/18/305 13, 3949 (2001).
10. R. Astala and P. D. Bristowe, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/25/313 14, 6455 (2002).
11. S. Gemming and M. Schreiber, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2004.02.025 309, 3 (2005).
12. S. Hutt, O. Kienzle, F. Ernst, and M. Rühle, Z. Metallkd. ZEMTAE 0044-3093 92, 105 (2001).
13. D. Alfé and M. J. Gillan, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/18/35/L01 18, L435 (2006).
14. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.075102 69, 075102 (2004).
15. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.136406 100, 136406 (2008).
16. Y. Zhao and D. G. Truhlar, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2912068 128, 184109 (2008).
17. B. G. Dick and A. W. Overhauser, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.112.90 112, 90 (1958).
18. C. R. A. Catlow, I. D. Faux, and M. J. Norgett, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/9/3/008 9, 419 (1976).
19. N. C. Pyper, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1342759 114, 4390 (2001).
20. N. A. Marks, M. W. Finnis, J. H. Harding, and N. C. Pyper, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1342760 114, 4406 (2001).
21. A. J. Rowley, P. Jemmer, M. Wilson, and P. A. Madden, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476481 108, 10209 (1998).
22. M. W. Finnis, Interatomic Forces in Condensed Matter (Oxford University Press, New York, 2003).
23. M. J. Akhtar, Z. Akhtar, R. A. Jackson, and C. R. A. Catlow, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1151-2916.1995.tb08818.x 78, 421 (1995).
24. M. A. McCoy, R. W. Grimes, and W. E. Lee, Philos. Mag. A PMAADG 0141-8610 10.1080/01418619708207205 75, 833 (1997).
25. J. Crawford and P. Jacobs, J. Solid State Chem. JSSCBI 0022-4596 10.1006/jssc.1999.8191 144, 423 (1999).
26. B. S. Thomas, N. A. Marks, and B. D. Begg, Nucl. Instrum. Methods Phys. Res. B NIMBEU 0168-583X 10.1016/j.nimb.2004.10.058 228, 288 (2005).
27. J. D. Gale and A. L. Rohl, Mol. Simul. MOSIEA 0892-7022 10.1080/0892702031000104887 29, 291 (2003).
28. S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, and M. C. Payne, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5. 567.65075 220, 567 (2005).
29. B. Meyer, C. Elsässer, M. Lechermann, and M. Fähnle, FORTRAN90 program for mixed-basis pseudopotential calculations for crystals.
30. C. Elsässer, T. Takeuchi, K. M. Ho, C. T. Chan, P. Braun, and M. Fähnle, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/2/19/ 006 2, 4371 (1990).
31. T. Ochs and C. Elsässer, Z. Metallkd. 93, 406 (2002). 0044-3093
32. B. Meyer, J. Padilla, and D. Vanderbilt, Faraday Discuss. FDISE6 0301-7249 10.1039/a903029h 114, 395 (1999).
33. A. P. Sutton and R. W. Balluffi, Interfaces in Crystalline Materials (Oxford University Press, New York, 1996).
34. A. P. Sutton, Philos. Mag. A PMAADG 0141-8610 10.1080/01418619108213914 63, 793 (1991).
35. P. W. Tasker and D. M. Duffy, Philos. Mag. A 47, L45 (1983). 0141-8610
36. D. R. Collins and W. Smith, Council for the Central Laboratories of the Research Councils Technical Report No. DL-TR-96-001, 1996.
37. A. Aguado, L. Bernasconi, and P. A. Madden, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(02)00326-3 356, 437 (2002).
38. S. R. Phillpot, S. B. Sinnott, and A. Asthagiri, Annu. Rev. Mater. Res. ARMRCU 1531-7331 10.1146/annurev.matsci.37.052506.084206 37, 239 (2007).
39. N. A. Benedek, C. Elsässer, and M. W. Finnis, J. Phys.: Conf. Ser. JPCSDZ 1742-6588 10.1088/1742-6596/94/1/012005 94, 012005 (2008).
40. We could find very few studies in the literature on the performance of the shell model in calculating Born effective charge tensors. One particularly impressive example is provided by the work of Gale and Rohl (Ref.), who calculated the Born effective charges (BEC) for α quartz using a Buckingham potential in combination with the shell model. There was excellent agreement between the Born effective charges calculated with the interatomic potential and those from an earlier DFT-LDA calculation. BECs have also been calculated with an interatomic potential for bulk BaTiO3; there was reasonable agreement with experiment and DFT (Ref.). As far as we are aware, there exist no systematic studies on the performance of interatomic potentials for dynamical properties of titanate perovskites.
41. C. P. Sun and R. W. Balluffi, Philos. Mag. A PMAADG 0141-8610 10.1080/01418618208236206 46, 49 (1982).
42. D. C. Sayle, T. X. T. Sayle, S. C. Parker, J. H. Harding, and C. R. A. Catlow, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(95)00396-7 334, 170 (1995).
43. J. H. Harding and C. Noguera, Philos. Mag. Lett. PMLEEG 0950-0839 10.1080/095008398178282 77, 315 (1998).
44. W. Y. Lee, P. D. Bristowe, I. G. Solozarno, and J. B. Vandersande, Defect-Interface Interactions (Materials Research Society, Pittsburgh, 1994).
45. I. Dawson, P. D. Bristowe, M. H. Lee, M. C. Payne, M. D. Segall, and J. A. White, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.13727 54, 13727 (1996).
46. A. G. Marinopoulos, S. Nufer, and C. Elsässer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.165112 63, 165112 (2001).
47. O. Kienzle, M. Exner, and F. Ernst, Phys. Status Solidi A PSSABA 0031-8965 10.1002/(SICI)1521-396X(199803)166:1<57::AID-PSSA57>3.0.CO;2-S 166, 57 (1998).
48. V. Ravikumar, V. P. Dravid, and D. Wolf, Interface Sci. INSCE9 0927-7056 10.1023/A:1008715125452 8, 157 (2000).
49. V. P. Dravid and V. Ravikumar, Interface Sci. INSCE9 0927-7056 10.1023/A:1008736805309 8, 177 (2000).
50. M. W. Finnis, A. Y. Lozovoi, and A. Alavi, Annu. Rev. Mater. Res. ARMRCU 1531-7331 10.1146/annurev.matsci.35.101503.091652 35, 167 (2005).
51. M. Sepliarsky, M. G. Stachiotti, and S. R. Phillpot, in Handbook of Materials Modeling, edited by, S. Yip, (Springer, New York, 2005).