First-principles study of the (001) surface of cubic CaTiO₃

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Yuan Xu Wang,^1,2 Masao Arai,¹ Taizo Sasaki,¹ and Chun Lei Wang²
¹Computational Materials Science Center, National Institute for Materials Science, Tsukuba 305-0044, Japan
²School of Physics and Microelectronics, Shandong University, Jinan 250100, People's Republic of China

Received 20 February 2005; revised 11 November 2005; published 6 January 2006

Wepresent first-principles calculations on the (001) surfaces of cubic CaTiO₃with CaO and TiO₂ terminations. For the TiO₂-terminated surface, thelargest relaxation is on the second layer atoms, not onthe first layer ones. This behavior is different to SrTiO₃and BaTiO₃. The large relaxation of the Ca atoms inthe second layer deeply affects the band structure of theTiO₂-terminated surface structure. The results of the surface energy calculationsshow that the (001) surface of CaTiO₃ is most easilyconstructed among these three materials. The analysis of the relaxedstructure parameters reveals that the rumpling of the (001) surfacefor CaTiO₃ is the strongest among the three materials.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.035411
DOI:	10.1103/PhysRevB.73.035411
PACS:	68.35.Bs; 68.35.Md; 68.47.Gh 68.35.Bs Structure of clean solid surfaces (reconstruction) 68.35.Md Surface thermodynamics and surface energies of solids 68.47.Gh Oxide surfaces YEAR: 2006
KEYWORDS:	calcium compounds, ferroelectric materials, ab initio calculations, surface structure, band structure, surface energy

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A. Asthagiri and D. S. Sholl, J. Chem. Phys. 116, 9914 (2002).
C. Cheng, K. Kunc, and M. H. Lee, Phys. Rev. B 62, 10409 (2000).
J. Padilla and D. Vanderbilt, Phys. Rev. B 56, 1625 (1997).
V. Ravikumar, D. Wolf, and V. P. Dravid, Phys. Rev. Lett. 74, 960 (1995).
E. Heifets, W. A. Goddard III, E. A. Kotomin, R. I. Eglitis, and G. Borstel, Phys. Rev. B 69, 035408 (2004).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
G. X. Qian, R. M. Martin, and D. J. Chadi, Phys. Rev. B 38, 7649 (1988).
K. Johnston, M. R. Castell, A. T. Paxton, and M. W. Finnis, Phys. Rev. B 70, 085415 (2004).
N. Bickel, G. Schmidt, K. Heinz, and K. Müller, Phys. Rev. Lett. 62, 2009 (1989).