A first principles density funtional computational method has been used to investigate the atomic stucture and energy of various distinct forms of the s = 5(001) twist grain boundary in SrTiO3. The study focuses on four non-stoichiometric geometries which are all found to be stable to be the most stable. The grain boundary energies are computed as a function of TiO2 chemical potential and these define the limits of stability. The computed volume expansions are consistent with experimental observation and the in plane relaxations lower the boundary symmetry.
This is a preview of subscription content, access via your institution.
Buy single article
Instant access to the full article PDF.
Tax calculation will be finalised during checkout.
R. Mauczok and R. Wenicke, Philips Tech. Rev. 41, 338 (1983/1984)
V. Ravikumar and V.P. Dravid, Ultramicoscopy 52, 557 (1993)
N.D. Browning and S.J. Pennycook, J. Phys. D Appl. Phys. 29, 1779 (1996)
S. Hutt, S. Kostlmeier and C. Esässer, J. Phys. Condens. Matter 13, 3949 (2001)
M. Nomura, N. Ichinose, K. Yamsaji, H. Hanedu and J. Tanaka, J. Electroceram. 4, 91 (1999)
T. Hikita, T. Hanada and M. Kudo, Surf. Sci. 287/288, 377 (1993)
N. Bickel, G. Schmidt, K. Heinz and K. Muller, Vacuum 41, 46 (1990)
M.C. Payne et al Rev. Mod Phys 64, 1045 (1992)
D. Vanderbilt, Phys. Rev B 41, 7892 (1990)
P.W. Tasker and D.M. Duffy, Phil. Mag. Lett. 47, L45 (1983)
J.H. Harding and C. Noguera, Phil. Mag. Lett. 77, 315 (1998)
J. Padilla and D. Vanderbilt, Surf. Sci. 418, 64 (1998)
Cerius2 User Guide (MSI/Accelrys, 1999).
About this article
Cite this article
Astala, R.K., Bristowe, P.D. The Structure and Stability of Twist Boundaries in SrTiO3 First Principles. MRS Online Proceedings Library 718, 117 (2002). https://doi.org/10.1557/PROC-718-D11.7