Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 8, 2009, Pages

  Lany, Stephan ^a   Zunger, Alex ^a  

^a NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 70349472607     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.085202     Document Type: Article

References (36)

1. M. C. M. O'Brien, Proc. R. Soc. London, Ser. A 231, 404 (1955). 10.1098/rspa.1955.0183
2. J. Schneider and O. F. Schirmer, Z. Naturforsch. 18a, 20 (1963).
3. O. F. Schirmer, J. Phys.: Condens. Matter 18, R667 (2006). 10.1088/0953-8984/18/43/R01
4. A. M. Stoneham, J. Gavartin, A. L. Shluger, A. V. Kimmel, D. Muñoz Ramo, H. M. Rønnow, G. Aeppli, and C. Renner, J. Phys.: Condens. Matter 19, 255208 (2007). 10.1088/0953-8984/19/25/255208
5. G. Pacchioni, F. Frigoli, D. Ricci, and J. A. Weil, Phys. Rev. B 63, 054102 (2000) 10.1103/PhysRevB.63.054102
6. J. Lægsgaard and K. Stokbro, Phys. Rev. Lett. 86, 2834 (2001). 10.1103/PhysRevLett.86.2834
7. M. d'Avezac, M. Calandra, and F. Mauri, Phys. Rev. B 71, 205210 (2005). 10.1103/PhysRevB.71.205210
8. A. Droghetti, C. D. Pemmaraju, and S. Sanvito, Phys. Rev. B 78, 140404 (R) (2008). 10.1103/PhysRevB.78.140404
9. I. S. Elfimov, A. Rusydi, S. I. Csiszar, Z. Hu, H. H. Hsieh, H. J. Lin, C. T. Chen, R. Liang, and G. A. Sawatzky, Phys. Rev. Lett. 98, 137202 (2007). 10.1103/PhysRevLett.98.137202
10. V. Pardo and W. E. Pickett, Phys. Rev. B 78, 134427 (2008). 10.1103/PhysRevB.78.134427
11. J. A. Chan, S. Lany, and A. Zunger, Phys. Rev. Lett. 103, 016404 (2009). 10.1103/PhysRevLett.103.016404
12. Y. Yan, M. M. Al-Jassim, and S. H. Wei, Appl. Phys. Lett. 89, 181912 (2006). 10.1063/1.2378404
13. A. K. Singh, A. Janotti, M. Scheffler, and C. G. Van de Walle, Phys. Rev. Lett. 101, 055502 (2008). 10.1103/PhysRevLett.101.055502
14. M. Nolan and G. W. Watson, J. Chem. Phys. 125, 144701 (2006). 10.1063/1.2354468
15. J. To, Alexey A. Sokol, Samuel A. French, Nikolas Kaltsoyannis, and C. Richard A. Catlow, J. Chem. Phys. 122, 144704 (2005). 10.1063/1.1880972
16. A. A. Sokol, Samuel A. French, Stefan T. Bromley, C. Richard A. Catlow, Huub J. J. van Dam, and Paul Sherwood, Faraday Discuss. 134, 267 (2007). 10.1039/b607406e
17. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, V. N. Staroverov, and J. Tao, Phys. Rev. A 76, 040501 (R) (2007). 10.1103/PhysRevA.76.040501
18. P. Mori-Sánchez, A. J. Cohen, and W. Yang, Phys. Rev. Lett. 100, 146401 (2008). 10.1103/PhysRevLett.100.146401
19. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982). 10.1103/PhysRevLett.49.1691
20. A. Zunger and A. J. Freeman, Phys. Rev. B 16, 2901 (1977). 10.1103/PhysRevB.16.2901
21. T. C. Koopmans, Physica (Utrecht) 1, 104 (1934). 10.1016/S0031-8914(34) 90011-2
22. M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005). 10.1103/PhysRevB.71.035105
23. F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse, Phys. Rev. B 76, 115109 (2007). 10.1103/PhysRevB.76.115109
24. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). 10.1103/PhysRevB.57.1505
25. Comparing different oxygen pseudopotentials with different projection radii we find in defect-free ZnO that n (Op) lies between 0.39 and 0.69. Therefore, GGA+U can create either a repulsive or an attractive VU [Eq. 4], depending on the choice of the pseudopotential.
26. S. Lany, H. Raebiger, and A. Zunger, Phys. Rev. B 77, 241201 (R) (2008). 10.1103/PhysRevB.77.241201
27. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
28. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
29. S. Lany and A. Zunger, Phys. Rev. B 78, 235104 (2008). 10.1103/PhysRevB.78.235104
30. G. Makov and M. C. Payne, Phys. Rev. B 51, 4014 (1995). 10.1103/PhysRevB.51.4014
31. For the empirical band-gap correction, we use the following atomic NLEP and GGA+U parameters (see Refs. therein; numbers in eV): VO,p =-1.0, VZn,s =+6.5, VZn,p =-0.6, VIn,s =+7.0, VIn,p =-1.1, VSn,s =+3.7, VSn,p =-0.6 (U-J) Zn,d =6, (U-J) Cu,d =5, and (U-J) Ag,d =4.
32. B. K. Meyer, H. Alves, D. M. Hofmann, W. Kriegseis, D. Forster, F. Bertram, J. Christen, A. Hoffmann, M. Straßburg, M. Dworzak, U. Haboeck, and A. V. Rodina, Phys. Status Solidi B 241, 231 (2004). 10.1002/pssb.200301962
33. DFT+U implicitly assumes that the partial charge nm,σ differs by unity between occupied and unoccupied m sublevels. However, due to hybridization with the ligands, nm,σ >0 generally holds even for nominally unoccupied crystal-field symmetries. Consequently, DFT+U for transition-metal d states in compounds tends to underestimate the energy splitting when U has been chosen to correctly place the occupied d states.
34. L. S. Vlasenko and G. D. Watkins, Phys. Rev. B 72, 035203 (2005). 10.1103/PhysRevB.72.035203
35. H. Raebiger, S. Lany, and A. Zunger, Phys. Rev. B 76, 045209 (2007). 10.1103/PhysRevB.76.045209
36. H. Peng, H. J. Xiang, S. H. Wei, S. S. Li, J. B. Xia, and J. Li, Phys. Rev. Lett. 102, 017201 (2009). 10.1103/PhysRevLett.102.017201