Mechanisms of atomic motion through crystalline GeTe

Chemistry of Materials

Volumn 25, Issue 11, 2013, Pages 2220-2226

  Deringer, Volker L ^a   Lumeij, Marck ^a   Stoffel, Ralf P ^a   Dronskowski, Richard ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

density functional theory (DFT); GST alloys; nudged elastic band (NEB); phase change materials

Indexed keywords

ATOMISTIC SIMULATIONS; GERMANIUM TELLURIDE; GRADIENT-CORRECTED; MACROSCOPIC PROPERTIES; NUDGED ELASTIC BAND; TRANSITION PATHWAY; UNIFIED FRAMEWORK; VACANCY DIFFUSION;

CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; DIGITAL STORAGE; ELECTRONIC STRUCTURE; FUNCTIONAL MATERIALS; GERMANIUM; VACANCIES;

GERMANIUM ALLOYS;

EID: 84879020146     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/cm400316j     Document Type: Article

References (60)

1. Wuttig, M.; Yamada, N. Nat. Mater. 2007, 6, 824-832
2. Raoux, S.; Wełnic, W.; Ielmini, D. Chem. Rev. 2010, 110, 240-267
3. Lencer, D.; Salinga, M.; Wuttig, M. Adv. Mater. 2011, 23, 2030-2058
4. Ovshinsky, S. R. Phys. Rev. Lett. 1968, 21, 1450-1453
5. Wełnic, W.; Botti, S.; Reining, L.; Wuttig, M. Phys. Rev. Lett. 2007, 98, 236403
6. Wood, C. Rep. Prog. Phys. 1988, 51, 459-539
7. Snyder, G. J.; Toberer, E. S. Nat. Mater. 2008, 7, 105-114
8. Buck, M. R.; Sines, I. T.; Schaak, R. E. Chem. Mater. 2010, 22, 3236-3240
9. Polking, M. J.; Zheng, H.; Ramesh, R.; Alivisatos, A. P. J. Am. Chem. Soc. 2011, 133, 2044-2047
10. Yu, D.; Wu, J.; Gu, Q.; Park, H. J. Am. Chem. Soc. 2006, 128, 8148-8149
11. Meister, S.; Peng, H.; McIlwrath, K.; Jarausch, K.; Zhang, X. F.; Cui, Y. Nano Lett. 2006, 6, 1514-1517
12. Sun, X.; Yu, B.; Ng, G.; Meyyappan, M. J. Phys. Chem. C 2007, 111, 2421-2425
13. Jennings, A. T.; Jung, Y.; Engel, J.; Agarwal, R. J. Phys. Chem. C 2009, 113, 6898-6901
14. Chung, H.-S.; Jung, Y.; Kim, S. C.; Kim, D. H.; Oh, K. H.; Agarwal, R. Nano Lett. 2009, 9, 2395-2401
15. Meister, S.; Schoen, D. T.; Topinka, M. A.; Minor, A. M.; Cui, Y. Nano Lett. 2008, 8, 4562-4567
16. Durgun, E.; Ghosez, Ph.; Shaltaf, R.; Gonze, X.; Raty, J.-Y. Phys. Rev. Lett. 2009, 103, 247601
17. Wuttig, M.; Lüsebrink, D.; Wamwangi, D.; Wełnic, W.; Gilleßen, M.; Dronskowski, R. Nat. Mater. 2007, 6, 122-128
18. Kolobov, A. V.; Tominaga, J.; Fons, P.; Uruga, T. Appl. Phys. Lett. 2003, 82, 382-384
19. Tong, F.; Miao, X. S.; Wu, Y.; Chen, Z. P.; Tong, H.; Cheng, X. M. Appl. Phys. Lett. 2010, 97, 261904
20. Edwards, A. H.; Pineda, A. C.; Schultz, P. A.; Martin, M. G.; Thompson, A. P.; Hjalmarson, H. P.; Umrigar, C. J. Phys. Rev. B 2006, 73, 045210
21. Yashina, L. V.; Shatalova, T. B.; Bobruiko, V. B.; Belyansky, M. P.; Zlomanov, V. P. Solid State Ionics 1997, 101-103, 533-538
22. Friedrich, I.; Weidenhof, V.; Njoroge, W.; Franz, P.; Wuttig, M. J. Appl. Phys. 2000, 87, 4130-4134
23. Matsushita, T.; Nakau, T.; Suzuki, A.; Okuda, M. J. Non-Cryst. Solids 1989, 112, 211-214
24. These values have also been corroborated by molecular dynamics simulations. See, e.g. Lee, T. H.; Elliott, S. R. Phys. Rev. Lett. 2011, 107, 145702
25. Nam, S.-W.; Chung, H.-S.; Lo, Y. C.; Qi, L.; Li, J.; Lu, Y.; Johnson, A. T. C.; Jung, Y.; Nukala, P.; Agarwal, R. Science 2012, 336, 1561-1566
26. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558-561
27. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50
28. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169-11186
29. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775
30. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953-17979
31. Deringer, V. L.; Lumeij, M.; Dronskowski, R. J. Phys. Chem. C 2012, 116, 15801-15811
32. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
33. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
34. Goldak, J.; Barrett, C. S.; Innes, D.; Youdelis, W. J. Chem. Phys. 1966, 44, 3323-3325
35. Chattopadhyay, T.; Boucherle, J. X.; von Schnering, H. G. J. Phys. C: Solid State Phys. 1987, 20, 1431-1440
36. Jònsson, H.; Mills, G.; Jacobsen, K. W. Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions. In Classical and Quantum Dynamics in Condensed Phase Simulations; Berne, B. J.; Ciccotti, G.; Coker, D. F., Eds.; World Scientific: Singapore, 1998.
37. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. J. Chem. Phys. 2000, 113, 9901-9904
38. Henkelman, G.; Jónsson, H. J. Chem. Phys. 2000, 113, 9978-9985
39. Zhang, Q.; Zhang, W.; Wan, W.; Cui, Y.; Wang, E. Nano Lett. 2010, 10, 3243-3249
40. Kang, K.; Morgan, D.; Ceder, G. Phys Rev. B 2009, 79, 014305
41. Chen, H.; Hautier, G.; Jain, A.; Moore, C.; Kang, B.; Doe, R.; Wu, L.; Zhu, Y.; Tang, Y.; Ceder, G. Chem. Mater. 2012, 24, 2009-2016
42. Wessel, C.; Lumey, M.-W.; Dronskowski, R. J. Membr. Sci. 2011, 366, 92-96
43. Merkle, R.; Mastrikov, Y. A.; Kotomin, E. A.; Kuklja, M. M.; Maier, J. J. Electrochem. Soc. 2012, 159, B219-B226
44. Lumeij, M.; Koettgen, J.; Gilleßen, M.; Itoh, T.; Dronskowski, R. Solid State Ionics 2012, 222-223, 53-58
45. Ma, Y.; Foster, A. S.; Krasheninnikov, A. V.; Nieminen, R. M. Phys. Rev. B 2005, 72, 205416
46. Chen, H.-T.; Chang, J.-G.; Ju, S.-P.; Chen, H.-L. J. Phys. Chem. Lett. 2010, 1, 739-742
47. Zhang, Z.; Guo, W. J. Phys. Chem. Lett. 2011, 2, 2168-2173
48. Sun, T.; Fabris, S. Nano Lett. 2012, 12, 17-21
49. Kishida, I.; Koyama, Y.; Kuwabara, A.; Yamamoto, T.; Oba, F.; Tanaka, I. J. Phys. Chem. B 2006, 110, 8258-8262
50. Pauling, L. The Nature of the Chemical Bond, 3 rd ed.; Cornell University Press: Ithaca, NY, 1960.
51. Brunner, G. O.; Schwarzenbach, D. Z. Kristallogr. 1971, 133, 127-133
52. Liu, X. Q.; Li, X. B.; Zhang, L.; Cheng, Y. Q.; Yan, Z. G.; Xu, M.; Han, X. D.; Zhang, S. B.; Zhang, Z.; Ma, E. Phys. Rev. Lett. 2011, 106, 025501
53. Raty, J.-Y.; Bichara, C.; Mazzarello, R.; Rausch, P.; Zalden, P.; Wuttig, M. Phys. Rev. Lett. 2012, 108, 239601
54. 5; see: Da Silva, J. L. F.; Walsh, A.; Wei, S.-H.; Lee, H. J. Appl. Phys. 2009, 106, 113509
55. Zhang, W.; Thiess, A.; Zalden, P.; Zeller, R.; Dederichs, P. H.; Raty, J.-Y.; Wuttig, M.; Blügel, S.; Mazzarello, R. Nat. Mater. 2012, 11, 952-956
56. Matsunaga, T.; Yamada, N.; Kojima, R.; Shamoto, S.; Sato, M.; Tanida, H.; Uruga, T.; Kohara, S.; Takata, M.; Zalden, P.; Bruns, G.; Sergueev, I.; Wille, H. C.; Hermann, R. P.; Wuttig, M. Adv. Funct. Mater. 2011, 21, 2232-2239
57. Markopoulos, G.; Kroll, P.; Hoffmann, R. J. Am. Chem. Soc. 2010, 132, 748-755
58. Such electronic-structure and valence electron count "tuning" is a well-established and highly useful concept in intermetallics; see, e.g. Brgoch, J.; Goerens, C.; Fokwa, B. P. T.; Miller, G. J. J. Am. Chem. Soc. 2011, 133, 6832-6840
59. Antibonding contributions below the band gap in GeTe have been reported on the basis of electronic-structure computations (however, at that time, not in the context of phase-change materials). See: Waghmare, U. V.; Spaldin, N. A.; Kandpal, H. C.; Seshadri, R. Phys. Rev. B 2003, 67, 125111
60. Loke, D.; Lee, T. H.; Wang, W. J.; Shi, L. P.; Zhao, R.; Yeo, Y. C.; Chong, T. C.; Elliott, S. R. Science 2012, 336, 1566-1569