Short-circuit boundary conditions in ferroelectric PbTi O3 thin films: Density-functional theory calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 74, Issue 5, 2006, Pages

  Kolpak, Alexie M ^a   Sai, Na ^a   Rappe, Andrew M ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748173349     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.74.054112     Document Type: Article

References (14)

1. B. Meyer and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.205426 63, 205426 (2001).
2. P. Ghosez and K. M. Rabe, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.126469 76, 2767 (2000).
3. N. Sai, A. M. Kolpak, and A. M. Rappe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.020101 72, 020101 (R) (2005).
4. J. Junquera and P. Ghosez, Nature (London) NATUAS 0028-0836 10.1038/nature01501 422, 506 (2003).
5. E. Almahmoud, N. Y. I. Kornev, H. X. Fu, and L. Bellaiche, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.220102 70, 220102 (R) (2004).
6. T. M. Shaw, S. Trolier-McKinstry, and P. C. McIntyre, Annu. Rev. Mater. Sci. ARMSCX 0084-6600 10.1146/annurev.matsci.30.1.263 30, 263 (2000).
7. M. Dawber, K. M. Rabe, and J. F. Scott, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.77.1083 77, 1083 (2005).
8. K. M. Indlekofer and H. Kohlstedt, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2005-10219-7 72, 282 (2005).
9. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
10. L. Bengtsson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.12301 59, 12301 (1999).
11. A. Baldereschi, S. Baroni, and R. Resta, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.61.734 61, 734 (1988).
12. http://dcwww.camp.dtu.dk/campos/Dacapo/
13. In fact, we find that perpendicular polarization is favored over in-plane polarization for PbTi O3 in-plane lattice constants from 2.5% less than the equilibrium value up to 0.5% above the equilibrium lattice constant, at which point the in-plane polarization becomes more favorable. Since the Pt(100) lattice constant is only 0.38% larger than that of SrTi O3, we predict perpendicular polarization for PbTi O3 grown on Pt(100). The in-plane polarization has been studied by I. Kornev [Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.196104 93, 196104 (2004)] and by
14. Meyer, Padilla, and Vanderbilt [Faraday Discuss. FDISE6 0301-7249 10.1039/a903029h 114, 395 (1999)]. Here we address the out-of-plane polarization while leaving the boundary conditions relating to in-plane polarization to a future study.