[en] We report first-principles density-functional pseudopotential calculations on the atomic structures, electronic properties, and band offsets of BaO/BaTiO3 and SrO/SrTiO3 nanosized heterojunctions grown on top of a silicon substrate. The density of states at the junction does not reveal any electronic induced interface states. A dominant perovskite character is found at the interface layer. The tunability of the band offset with the strain conditions imposed by the substrate is studied. Using previously reported theoretical data available for Si/SrO, Si/BaO, SrTiO3/Pt, and BaTiO3/SrRuO3 interfaces we extrapolate the band alignments along two gate stacks of technological interest: Si/SrO/SrTiO3/Pt and Si/BaO/BaTiO3/SrRuO3 heterostructures.
Disciplines :
Physics
Author, co-author :
Junquera, Javier
Zimmer, Magali
Ordejon, Pablo
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
First-principles calculation of the band offset at BaO/BaTiO3 and SrO/SrTiO3 interfaces
Publication date :
2003
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1098-0121
eISSN :
1550-235X
Publisher :
American Physical Society, Woodbury, United States - New York
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Bibliography
(2002) MRS Bull, 27, p. 186. , R. M. Wallace and G. Wilk, guest editors
(2002), http://public.itrs.net, Semiconductors Association, San Jose
Wilk, G., Wallace, R.M., (2001) J. Appl. Phys., 89, p. 5243
Schlom, D.G., Billman, C.A., Haeni, J.H., Lettieri, J., Tan, P.H., Held, R.R.M., Völk, S., Hubbard, K.J., Appl. Phys. A, , to be published
Demkov, A.A., (2001) Phys. Status Solidi B, 226, p. 57
King-Smith, R.D., Vanderbilt, D., (1994) Phys. Rev. B, 49, p. 5828
Ordejón, P., Artacho, E., Cachau, R., Gale, J., García, A., Junquera, J., Kohanoff, J., Weht, R., (2001) Advances in Materials Theory and Modeling Bridging Over Multiple-Length and Time Scales, pp. AA96. , edited by V. Bulatov, F. Cleri, L. Colombo, L. Lewis, and N. Mousseau, MRS Symposia Proceeding No. 677 (Materials Research Society, Warrendale, PA)
Ghosez, Ph., Cockayne, E., Waghmare, U.V., Rabe, K.M., (1999) Phys. Rev. B, 60, p. 836
Ashcroft, N.W., Mermin, N.D., (1976) Solid State Physics, , Saunders College, Philadelphia
Kwei, G.H., Lawson, A.C., Billingue, S.J.L., Cheong, S.W., (1993) J. Phys. Chem., 97, p. 2368
(1982) Numerical Data and Functional Relations in Science and Technology-Crystal and Solid State Physics, 16 (PART A). , edited by T. Mitsui and S. Nouma, Landolt-Börnstein, New Series, Group III, (Springer, Berlin)
Van de Walle, C.G., Martin, R.M., (1986) Phys. Rev. B, 34, p. 5621
Peressi, M., Colombo, L., Resta, R., Baroni, S., Baldereschi, A., (1993) Phys. Rev. B, 48, p. 12047
Padilla, J., Vanderbilt, D., (1997) Phys. Rev. B, 56, p. 1625
Cheng, C., Kunc, K., Lee, M.H., (2000) Phys. Rev. B, 62, p. 10409
Gonze, X., Beuken, J.-M., Caracas, R., Detraux, E., Fuchs, M., Rignanese, G.-M., Sindic, L., Allan, D.C., (2002) Comput. Mater. Sci., 25, p. 478
Zimmer, M., Junquera, J., Ghosez, Ph., (2002) Fundamental Physics of Ferroelectrics 2002, p. 232. , edited by R. E. Cohen, AIP Conf. Proc. 626 (AIP, Melville, NY)
Strewlow, W.H., Cook, E.L., (1973) J. Phys. Chem. Ref. Data, 2, p. 163
Wemple, S.H., (1970) Phys. Rev. B, 2, p. 2679
Kleinman, L., (1981) Phys. Rev. B, 24, p. 7412
Colombo, L., Resta, R., Baroni, S., (1991) Phys. Rev. B, 44, p. 5572
Peressi, M., Binggeli, N., Baldereschi, A., (1998) J. Phys. D, 31, p. 1273
Capellini, G., Bouette-Russo, S., Amadon, B., Noguera, C., Finocci, F., (2000) J. Phys.: Condens. Matter, 12, p. 3671
Baldereschi, A., Baroni, S., Resta, R., (1988) Phys. Rev. Lett., 61, p. 734
Junquera, J., Ordejón, P., (2002) Atomistic Aspects in Epitaxial Growth, 65, p. 561. , NATO Science Series II, edited by M. Kotrla, N. I. Papanicolaou, D. D. Vvedensky, and L. T. Wille (Kluwer Academic, Dordrecht)
Van de Walle, C.G., Martin, R.M., (1987) Phys. Rev. B, 35, p. 8154
Rao, F., Kim, M., Freeman, A.J., Tang, S., Anthony, M., (1997) Phys. Rev. B, 55, p. 13953
Martin, R.M., Kunc, K., (1981) Phys. Rev. B, 24, p. 2081
Di Ventra, M., Peressi, M., Baldereschi, A., (1996) Phys. Rev. B, 54, p. 5691
Di Ventra, M., Peressi, M., Baldereschi, A., (1996) J. Vac. Sci. Technol. B, 14, p. 2936
Buongiorno-Nardelli, M., Shelton, W.A., Malcom Stocks, G., (2002) Bull. Am. Phys. Soc., 47, p. 892
Gulleri, G., Fiorentini, V., private communication
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