Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals

Physical Review B - Condensed Matter and Materials Physics

Volumn 90, Issue 19, 2014, Pages

  Körner, Wolfgang ^a   Urban, Daniel F ^a   Ramo, David Muñoz ^b   Bristowe, Paul D ^b   Elsässer, Christian ^a,c  

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

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^c KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84915750692     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.90.195142     Document Type: Article

References (48)

1. Y. W. Heo, D. P. Norton, and S. J. Pearton, J. Appl. Phys. 98, 073502 (2005). JAPIAU 0021-8979 10.1063/1.2064308
2. K. Nomura, T. Kamiya, H. Yanagi, E. Ikenaga, K. Yang, K. Kobayashi, M. Hirano, and H. Hosono, Appl. Phys. Lett. 92, 202117 (2008). APPLAB 0003-6951 10.1063/1.2927306
3. H.-H. Hsieh, T. Kamiya, K. Nomura, H. Hosono, and C.-C. Wu, Appl. Phys. Lett. 92, 133503 (2008). APPLAB 0003-6951 10.1063/1.2857463
4. M. Kimura, T. Nakanishi, T. Kamiya, K. Nomura, and H. Hosono, Appl. Phys. Lett. 92, 133512 (2008). APPLAB 0003-6951 10.1063/1.2904704
5. K. Nomura, T. Kamiya, E. Ikenaga, H. Yanagi, K. Kobayashi, and H. Hosono, J. Appl. Phys. 109, 073726 (2011). JAPIAU 0021-8979 10.1063/1.3560769
6. T. Kamiya, K. Nomura, M. Hirano, and H. Hosono, Phys. Status Solidi C 5, 3098 (2008). 1610-1634 10.1002/pssc.200779300
7. T. Kamiya, K. Nomura, and H. Hosono, Phys. Status Solidi A 206, 860 (2009). 1862-6300 10.1002/pssa.200881303
8. W. Körner, P. Gumbsch, and C. Elsässer, Phys. Rev. B 86, 165210 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.165210
9. W. Körner and C. Elsässer, Thin Solid Films 555, 81 (2014). THSFAP 0040-6090 10.1016/j.tsf.2013.05.146
10. W. Körner, D. F. Urban, and C. Elsässer, J. Appl. Phys. 114, 163704 (2013). JAPIAU 0021-8979 10.1063/1.4826895
11. J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. 123, 174101 (2005). JCPSA6 0021-9606 10.1063/1.2085170
12. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006). JCPSA6 0021-9606 10.1063/1.2404663
13. M. Marsman, J. Paier, A. Stropa, and G. Kresse, J. Phys.: Condens. Matter 20, 064201 (2008). JCOMEL 0953-8984 10.1088/0953-8984/20/6/064201
14. W. Körner and C. Elsässer, Phys. Rev. B 81, 085324 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.085324
15. W. Körner and C. Elsässer, Phys. Rev. B 83, 205306 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.83.205306
16. P. Rinke, A. Janotti, M. Scheffler, and C. G. Van de Walle, Phys. Rev. Lett. 102, 026402 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.026402
17. S. J. Clark, J. Robertson, S. Lany, and A. Zunger, Phys. Rev. B 81, 115311 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.115311
18. D. Vogel, P. Krüger, and J. Pollmann, Phys. Rev. B 54, 5495 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.5495
19. J. Paier, M. Marsman, and G. Kresse, J. Chem. Phys. 127, 024103 (2007). JCPSA6 0021-9606 10.1063/1.2747249
20. P. Agoston, K. Albe, R. M. Nieminen, and M. J. Puska, Phys. Rev. Lett. 103, 245501 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.103.245501
21. S. Lany and A. Zunger, Phys. Rev. Lett. 106, 069601 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.106.069601
22. P. Agoston, K. Albe, R. M. Nieminen, and M. J. Puska, Phys. Rev. Lett. 106, 069602 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.106.069602
23. F. Oba, M. Choi, A. Togo, and I. Tanaka, Technol. Adv. Mater. 12, 034302 (2011). 1468-6996 10.1088/1468-6996/12/3/034302
24. Semiconductors Physics of Group 4 Elements and 3-5 Compounds, edited by K. H. Hellwege and O. Madelung, Landbolt-Börnstein, New Series, Group 3 (Springer, Berlin 1982), Vol. 17, Pt. a;
25. Semiconductors. Intrinsic Properties of Group 4 Elements and 3-5-7, and 1-7 Compounds, edited by K. H. Hellwege and O. Madelung, Landolt-Börnstein, New Series, Group 3 (Springer, Berlin 1987), Vol 22, Pt. a.
26. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
27. D. Vanderbilt, Phys. Rev. B 32, 8412 (1985). PRBMDO 0163-1829 10.1103/PhysRevB.32.8412
28. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996). JCPSA6 0021-9606 10.1063/1.472933
29. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
30. M. Enzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999). JCPSA6 0021-9606 10.1063/1.478401
31. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). JCPSA6 0021-9606 10.1063/1.478522
32. F. Oba, A. Togo, I. Tanaka, J. Paier, and G. Kresse, Phys. Rev. B 77, 245202 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77.245202
33. C. Elsässer, N. Takeuchi, K. M. Ho, C. T. Chan P. Braun, and M. Fähnle, J. Phys.: Condens. Matter 2, 4371 (1990). JCOMEL 0953-8984 10.1088/0953-8984/2/19/006
34. K. M. Ho, C. Elsässer, C. T. Chan, and M. Fähnle, J. Phys.: Condens. Matter 4, 5189 (1992). JCOMEL 0953-8984 10.1088/0953-8984/4/22/017
35. B. Meyer, K. Hummler, C. Elsässer, and M. Fähnle, J. Phys.: Condens. Matter 7, 9201 (1995). JCOMEL 0953-8984 10.1088/0953-8984/7/48/010
36. F. Lechermann, M. Fähnle, B. Meyer and C. Elsässer, Phys. Rev. B 69, 165116 (2004). PRBMDO 1098-0121 10.1103/PhysRevB.69.165116
37. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
38. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
39. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
40. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 1098-0121 10.1103/PhysRevB.59.1758
41. M. V. Nikolic, K. Satoh, T. Ivetic, K. M. Paraskevopoulos, T. T. Zorba, V. Blagojevic, L. Mancic, and P. M. Nikolic, Thin Solid Films 516, 6293 (2008). THSFAP 0040-6090 10.1016/j.tsf.2007.12.118
42. Y. Inaguma, M. Yoshida, and T. Katsumata, J. Am. Chem. Soc. 130, 6704 (2008). JACSAT 0002-7863 10.1021/ja801843v
43. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, P. D'Arco, and M. Llunell, crystal09 User's Manual, University of Torino, Torino, 2009.
44. W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien, Can. J. Chem. 70, 612 (1992). CJCHAG 0008-4042 10.1139/v92-085
45. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vettering, Numerical Recipies (Cambridge University Press, Cambridge, UK, 1986), Chap. 10.7.
46. J. D. Gale, J. Chem. Soc., Faraday Trans. 93, 629 (1997). JCFTEV 0956-5000 10.1039/a606455h
47. D. Muñoz Ramo, A. Chroneos, M. J. D. Rushton, and P. D. Bristowe, Thin Solid Films 555, 117 (2014). THSFAP 0040-6090 10.1016/j.tsf.2013.05.140
48. W. Smith and I. T. Todorov, Mol. Simul. 32, 935 (2006). MOSIEA 0892-7022 10.1080/08927020600939830