First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2

Physical Review B - Condensed Matter and Materials Physics

Volumn 84, Issue 13, 2011, Pages

  Grunebohm A ^a   Ederer, C ^b   Entel, P ^a  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

^b TRINITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 80155127917     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.132105     Document Type: Article

References (19)

1. C. Lee, P. Ghosez, and X. Gonze, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50.13379 50, 13379 (1994).
2. J. G. Traylor, H. G. Smith, R. M. Nicklow, and M. K. Wilkinson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.3.3457 3, 3457 (1971).
3. B. Montanari and N. M. Harrision, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/16/3/008 16, 273 (2004).
4. B. Montanari and N. M. Harrision, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(02)01401-X 364, 528 (2002).
5. Y. Liu, L. Ni, Z. Ren, G. Xu, C. Song, and G. Han, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/27/275901 21, 275901 (2009).
6. A. Grünebohm, C. Ederer, and P. Entel (unpublished).
7. G. A. Samara and P. S. Peercy, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.7.1131 7, 1131 (1973).
8. P. D. Mitev, K. Hermansson, B. Montanari, and K. Refson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.134303 81, 134303 (2010).
9. Unlike in epitaxial strain calculations, we impose strain in one direction only and no further optimization of the cell shape is performed.
10. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
11. P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
12. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
13. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
14. M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73.045112 73, 045112 (2006). (Pubitemid 43270689)
15. J. K. Burdett, T. Hughbanks, and J. Gordon, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00246a021 109, 3639 (1987).
16. 1 u modes.
17. A. Antons, J. B. Neaton, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.71.024102 71, 024102 (2005).
18. O. Diéguez, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.72.144101 72, 144101 (2005). (Pubitemid 43022338)
19. E. Shojaee and M. R. Mohammadizadeh, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/22/1/015401 22, 015401 (2009).