Ab initio calculations of the atomic and electronic structure of CaTiO₃ (001) and (011) surfaces

Abstract

References (66)

Citing Articles

Download: PDF (290 kB) or Buy this Article (US$25) (Use Article Pack)

R. I. Eglitis and David Vanderbilt
Department of Physics and Astronomy, Rutgers University, 136 Frelinghuysen Road, Piscataway, New Jersey 08854-8019, USA

Received 30 July 2008; revised 17 September 2008; published 15 October 2008

Wepresent the results of calculations of surface relaxations, energetics, andbonding properties for CaTiO₃ (001) and (011) surfaces using ahybrid description of exchange and correlation. We consider both CaOand TiO₂ terminations of the nonpolar (001) surface and Ca,TiO, and O terminations of the polar (011) surface. Onthe (001) surfaces, we find that all upper-layer atoms relaxinward on the CaO-terminated surface, while outward relaxations of allatoms in the second layer are found for both terminations.For the TiO₂-terminated (001) surface, the largest relaxations are onthe second-layer atoms. The surface rumpling is much larger forthe CaO terminated than for the TiO₂-terminated (001) surface, buttheir surface energies are quite similar at 0.94 and 1.13eV/cell, respectively. In contrast, different terminations of the (011) CaTiO₃surface lead to very different surface energies of 1.86, 1.91,and 3.13 eV/cell for the O-terminated, Ca-terminated, and TiO-terminated (011)surface, respectively. Our results for surface energies contrast sharply withthose of Zhang et al. [Phys. Rev. B 76, 115426 (2007)],where the authors found a rather different pattern of surfaceenergies. We predict a considerable increase in the Ti-O chemicalbond covalency near the (011) surface as compared both tothe bulk and to the (001) surface.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.78.155420
DOI:	10.1103/PhysRevB.78.155420
PACS:	68.35.Ct; 68.35.Md; 68.47.Gh 68.35.Ct Solid-solid interface structure and roughness 68.35.Md Surface thermodynamics and surface energies of solids 68.47.Gh Oxide surfaces YEAR: 2008
KEYWORDS:	ab initio calculations, bonds (chemical), calcium compounds, electronic structure, relaxation, surface energy

REFERENCES (66)

View in Separate Window/Tab

For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.

M. Dawber, K. M. Rabe, and J. F. Scott, Rev. Mod. Phys. 77, 1083 (2005).
Y. X. Wang, M. Arai, T. Sasaki, and C. L. Wang, Phys. Rev. B 73, 035411 (2006).
J. M. Zhang, J. Cui, K. W. Xu, V. Ji, and Z. Y. Man, Phys. Rev. B 76, 115426 (2007).
R. I. Eglitis and D. Vanderbilt, Phys. Rev. B 77, 195408 (2008).
S. Kimura, J. Yamauchi, M. Tsukada, and S. Watanabe, Phys. Rev. B 51, 11049 (1995).
Z. Q. Li, J. L. Zhu, C. Q. Wu, Z. Tang, and Y. Kawazoe, Phys. Rev. B 58, 8075 (1998).
R. Herger, P. R. Willmott, O. Bunk, C. M. Schlepütz, B. D. Patterson, and B. Delley, Phys. Rev. Lett. 98, 076102 (2007).
E. Heifets, R. I. Eglitis, E. A. Kotomin, J. Maier, and G. Borstel, Phys. Rev. B 64, 235417 (2001).
K. Johnston, M. R. Castell, A. T. Paxton, and M. W. Finnis, Phys. Rev. B 70, 085415 (2004).
R. Herger, P. R. Willmott, O. Bunk, C. M. Schlepütz, B. D. Patterson, B. Delley, V. L. Shneerson, P. F. Lyman, and D. K. Saldin, Phys. Rev. B 76, 195435 (2007).
C. H. Lanier, A. van de Walle, N. Erdman, E. Landree, O. Warschkow, A. Kazimirov, K. R. Poeppelmeier, J. Zegenhagen, M. Asta, and L. D. Marks, Phys. Rev. B 76, 045421 (2007).
Y. L. Li, S. Choudhury, J. H. Haeni, M. D. Biegalski, A. Vasudevarao, A. Sharan, H. Z. Ma, J. Levy, V. Gopalan, S. Trolier-McKinstry, D. G. Schlom, Q. X. Jia, and L. Q. Chen, Phys. Rev. B 73, 184112 (2006).
C. Cheng, K. Kunc, and M. H. Lee, Phys. Rev. B 62, 10409 (2000).
V. Ravikumar, D. Wolf, and V. P. Dravid, Phys. Rev. Lett. 74, 960 (1995).
N. Bickel, G. Schmidt, K. Heinz, and K. Müller, Phys. Rev. Lett. 62, 2009 (1989).
E. Heifets, W. A. Goddard, E. A. Kotomin, R. I. Eglitis, and G. Borstel, Phys. Rev. B 69, 035408 (2004).
K. Szot and W. Speier, Phys. Rev. B 60, 5909 (1999).
R. Souda, Phys. Rev. B 60, 6068 (1999).
Y. Adachi, S. Kohiki, K. Wagatsuma, and M. Oku, J. Appl. Phys. 84, 2123 (1998).
F. Bottin, F. Finocchi, and C. Noguera, Phys. Rev. B 68, 035418 (2003).
A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
J. P. Perdew and W. Yue, Phys. Rev. B 33, 8800 (1986)

40, 3399(E) (1989)

Phys. Rev. B45, 13244 (1992)

E. Heifets, J. Ho, and B. Merinov, Phys. Rev. B 75, 155431 (2007).
R. I. Eglitis and D. Vanderbilt, Phys. Rev. B 76, 155439 (2007).
H. Shi, R. I. Eglitis, and G. Borstel, Phys. Rev. B 72, 045109 (2005).
P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985)

82, 284 (1985)

82, 299 (1985)

E. Cockayne and B. P. Burton, Phys. Rev. B 62, 3735 (2000).
J. Padilla and D. Vanderbilt, Phys. Rev. B 56, 1625 (1997).
K. Rapcewicz, B. Chen, B. Yakobson, and J. Bernholc, Phys. Rev. B 57, 7281 (1998).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
R. I. Eglitis, N. E. Christensen, E. A. Kotomin, A. V. Postnikov, and G. Borstel, Phys. Rev. B 56, 8599 (1997).