Density-functional investigation of the (113) [-110] twin grain boundary in Co-doped anatase Ti O2 and its influence on magnetism in dilute magnetic semiconductors

Physical Review B - Condensed Matter and Materials Physics

Volumn 76, Issue 4, 2007, Pages

  Gemming, S ^a   Janisch, R ^b   Schreiber, M ^c   Spaldin, N A ^d  

^a INSTITUTE OF ION BEAM PHYSICS AND MATERIALS RESEARCH   (Germany)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^c CHEMNITZ UNIVERSITY OF TECHNOLOGY   (Germany)

^d University of California   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34447117602     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.045204     Document Type: Article

References (48)

1. J. Muscat, V. Swamy, and N. M. Harrison, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.224112 65, 224112 (2002).
2. C. Pecharroman, F. Gracia, J. P. Holgado, M. Ocana, A. R. Gonzalez-Elipe, J. Bassas, J. Santiso, and A. Figueras, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1560858 93, 4634 (2003).
3. C. C. Hsieh, K. H. Wu, J. Y. Juang, T. M. Uen, J.-Y. Lin, and Y. S. Guo, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1499522 92, 2518 (2002).
4. R. van de Krol and A. Goosens, J. Vac. Sci. Technol. A JVTAD6 0734-2101 10.1116/1.1525817 21, 76 (2002).
5. Z. Wang, S. K. Saxena, V. Pischedda, H. P. Liermann, and C. S. Zha, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/13/36/307 13, 8317 (2001).
6. R. Hengerer, L. Kavan, P. Krtil, and M. Grätzel, J. Electrochem. Soc. JESOAN 0013-4651 10.1149/1.1393379 147, 1467 (2000).
7. T. Toyoda and I. Tsuboya, Rev. Sci. Instrum. RSINAK 0034-6748 10.1063/1.1512984 74, 782 (2003).
8. P. Sorantin and K. Schwarz, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic00030a009 31, 567 (1992).
9. M. Calatayud, P. Mori-Sanchez, A. Beltran, A. M. Pendas, E. Francisco, J. Andres, and J. M. Recio, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64. 184113 64, 184113 (2001).
10. K. Prasad, A. R. Bally, P. E. Schmidt, F. Levy, J. Benoit, C. Barthou, and P. Benalloul, Jpn. J. Appl. Phys., Part 1 JAPNDE 0021-4922 10.1143/JJAP.36.5696 36, 5696 (1997).
11. P. A. Stampe, R. J. Kennedy, Y. Xin, and J. S. Parker, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1556119 93, 7864 (2003).
12. A. G. Thomas, W. R. Flavell, A. R. Kumarasinghe, A. K. Mallick, D. Tsoutsou, G. C. Smith, R. Stockbauer, S. Patel, M. Grätzel, and R. Hengerer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.035110 67, 035110 (2003).
13. Y. Liang, S. Gan, S. A. Chambers, and E. I. Altman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.235402 63, 235402 (2001).
14. M. Lazzeri, A. Vittadini, and A. Selloni, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.155409 63, 155409 (2001).
15. A. T. Paxton and L. Thien-Nga, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.1579 57, 1579 (1998).
16. G. H. Du, Q. Chen, P. D. Han, Y. Yu, and L.-M. Peng, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.035323 67, 035323 (2003).
17. X. Zhang, B. Yao, C. Liang, L. Zhang, and Y. Mao, J. Electrochem. Soc. JESOAN 0013-4651 10.1149/1.1378293 148, G398 (2001).
18. G. Boschloo and D. Fitzmaurice, J. Electrochem. Soc. JESOAN 0013-4651 10.1149/1.1393322 147, 1117 (2000).
19. 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).
20. S. B. Sinnott, R. F. Wood, and S. J. Pennycook, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.15645 61, 15645 (2000).
21. W.-Y. Lee, P. D. Bristowe, Y. Gao, and K. L. Merkle, Philos. Mag. Lett. PMLEEG 0950-0839 68, 309 (1993).
22. U. Dahmen, S. Paciornik, I. G. Solorzano, and J. B. Vandersande, Interface Sci. INSCE9 0927-7056 2, 127 (1994).
23. Y. Matsumoto, M. Murakami, T. Shono, T. Hasegawa, T. Fukumura, M. Kawasaki, P. Ahmet, T. Chikyow, S. Koshihara, and H. Koinuma, Science SCIEAS 0036-8075 10.1126/science.1056186 291, 854 (2001).
24. R. Janisch, P. Gopal, and N. A. Spaldin, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/17/27/R01 17, R657 (2005).
25. T. C. Kaspar, S. M. Heald, C. M. Wang, J. D. Bryan, T. Droubay, V. Shutthanandan, S. Thevuthasan, D. E. McCready, A. J. Kellock, D. R. Gamelin, and S. A. Chambers, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.217203 95, 217203 (2005).
26. R. Janisch and N. A. Spaldin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.035201 73, 035201 (2006).
27. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
28. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
29. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
30. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
31. The ABINIT code is a common project of the Universite Catholique de Louvain, Corning Inc., and other contributors.
32. B. Montanari and N. M. Harrison, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(02)01401-X 364, 528 (2002).
33. M. Mikami, S. Nakamura, O. Kitao, and H. Arakawa, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.155213 66, 155213 (2002).
34. M. Teter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.5031 48, 5031 (1998).
35. C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.3641 58, 3641 (1998).
36. S. Gemming and M. Schreiber, Chem. Phys. CMPHC2 0301-0104 309, 35 (2005).
37. S. Hutt, S. Köstlmeier, and C. Elsässer, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/13/18/305 13, 3949 (2001).
38. H. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
39. G. Durinck, H. Poelman, P. Clauws, L. Fiermans, J. Vennik, and G. Dalmai, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(91)90155-O 80, 579 (1991).
40. R. Astala and P. D. Bristowe, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/25/313 14, 6455 (2002).
41. S. Nufer, A. G. Marinopoulos, T. Gemming, C. Elsässer, W. Kurtz, S. Köstlmeier, and M. Rühle, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.5066 86, 5066 (2001).
42. W. T. Geng, Y. J. Zhao, A. J. Freeman, and B. Delley, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.060101 63, 060101 (R) (2000).
43. C. L. Jia and A. Thust, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.5052 82, 5052 (1999).
44. A. Recnik, Acta Chim. Sloven. 48, 1 (2001).
45. R. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, 1990).
46. A. Filippetti and N. A. Spaldin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.125109 67, 125109 (2003).
47. P. Gopal and N. A. Spaldin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.094418 74, 094418 (2006).
48. Z. Yang, G. Liu, and R. Wu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.060402 67, 060402 (R) (2003).