Surface-induced polarity inversion in ZnO nanowires

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 20, 2009, Pages

  Cicero, Giancarlo ^a,b   Ferretti, Andrea ^c,d,e   Catellani, Alessandra ^b  

^a POLITECNICO DI TORINO   (Italy)

^b IMEM CNR   (Italy)

^c UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^d CNR Consiglio Nazionale delle Ricerche   (Italy)

^e Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954725891     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.201304     Document Type: Article

References (26)

1. W. E. Buhro and V. L. Colvin, Nature Mater. 2, 138 (2003). 10.1038/nmat844
2. V. I. Klimov, S. A. Ivanov, J. Nanda, M. Acherman, I. Bezel, J. A. McGuire, and A. Piryatinski, Nature (London) 447, 441 (2007). 10.1038/nature05839
3. S. A. Empedocles and M. G. Bawendi, Science 278, 2114 (1997). 10.1126/science.278.5346.2114
4. A. I. Yanson, G. R. Bollinger, H. E. van den Brom, N. Agrait, and J. M. van Ruitenbeek, Nature (London) 395, 783 (1998). 10.1038/27405
5. X. Wu, O. Diéguez, K. M. Rabe, and D. Vanderbilt, Phys. Rev. Lett. 97, 107602 (2006). 10.1103/PhysRevLett.97.107602
6. Z. L. Wang, J. Phys.: Condens. Matter 16, R829 (2004). 10.1088/0953-8984/16/25/R01
7. M. Law, L. E. Green, J. C. Johnson, R. Saykally, and P. Yang, Nature Mater. 4, 455 (2005). 10.1038/nmat1387
8. Y. Qin, X. Wang, and Z. L. Wang, Nature (London) 451, 809 (2008). 10.1038/nature06601
9. J. Song, J. Zhou, and Z. Wang, Nano Lett. 6, 1656 (2006). 10.1021/nl060820v
10. E. Comini, C. Baratto, G. Faglia, M. Ferroni, and G. Sberveglieri, J. Phys. D 40, 7255 (2007). 10.1088/0022-3727/40/23/S08
11. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997). 10.1103/PhysRevB.56.12847
12. D. Vanderbilt and R. D. King-Smith, Phys. Rev. B 48, 4442 (1993). 10.1103/PhysRevB.48.4442
13. R. Resta, Rev. Mod. Phys. 66, 899 (1994). 10.1103/RevModPhys.66.899
14. It is important to observe that in order to eliminate ambiguity on the sign of Δ P, this has to be much smaller than the "modulo," otherwise one has to follow the transformation from the reference structure explicitly.
15. L. D. Landau and E. M. Lifschitz, Electrodynamics of Continuous Media (Pergamon, Oxford, 1960).
16. R. M. Martin, Phys. Rev. B 9, 1998 (1974). 10.1103/PhysRevB.9.1998
17. In ZnO, the LD can be expressed as the sum of a contribution centered on the Zn atom and the other on the O. The dipole on the Zn arises from the five occupied d orbitals (5 WFs and Z I = + 10 e), the dipole on the O is calculated by considering the closest 4 s p WFs and the four neighboring Zn atoms.
18. This value is consistent with - 0.032 C / m 2, that we obtained to the same level of accuracy on eigenvectors by means of the Berry Phase approach.
19. G. P. Brandino, G. Cicero, B. Bonferroni, A. Ferretti, A. Calzolari, C. M. Bertoni, and A. Catellani, Phys. Rev. B 76, 085322 (2007). 10.1103/PhysRevB.76.085322
20. P. Giannozzi, J. Phys. Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
21. A. Ferretti, B. Bonferroni, A. Calzolari, and M. Buongiorno Nardelli, WANT code, http://www.wannier-transport.org (2007).
22. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
23. -3 Ry/bohr.
24. B. Meyer and D. Marx, Phys. Rev. B 67, 035403 (2003). 10.1103/PhysRevB.67.035403
25. The maximum elongation [ε 3 = (c - c 0) / c 0] is observed for the nanowire with N = 2 (diameter of ∼ 9 Å) and its value is about ε 3 = + 0.02: in a bulk system such strain would correspond to an applied stress of about 3 GPa.
26. U. Özgür, Y. I. Alivov, C. Liu, A. Teke, M. A. Reshchikov, S. Doǧan, V. Avrutin, S.-J. Cho, and H. Morkoç, J. Appl. Phys. 98, 041301 (2005). 10.1063/1.1992666