Periodic slab LAPW computations for ferroelectric BaTiO3
作者： R.E. Cohen
DOI: 10.1016/0022-3697(96)00003-0
关键词: Condensed matter physics 、 Charge density 、 Plane wave 、 Surface states 、 Epitaxy 、 Slab 、 Electronic structure 、 Substrate (electronics) 、 Materials science 、 Ferroelectricity
摘要: Linearized augmented plane wave (LAPW) calculations are performed for periodic (001) and (111) slabs of BaTiO$_3$ to understand the effects surfaces on ferroelectric BaTiO$_3$. The slab is found be much less stable than slab. average surface energies respectively 3700 erg/cm$^2$ 1600 erg/cm$^2$. depolarization field sufficiently large in ideal unrelaxated completely inhibit instability. No mid-gap states evident, but there upper gap unrelaxed at top valence band. dangling Ti bonds self-heal making Ti-O very reactive an excellent epitaxial substrate. charge density atoms only one unit cell away from almost identical bulk. Keywords: ferroelectric, surface, slab, electronic structure, depolarization, BaTiO$_3$, thin film
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sci-hub.se 参考文章(18)
Surfaces and interfaces of ceramic materials Kluwer Academic. ,(1989) , 10.1007/978-94-009-1035-5
A. M. Glass, Malcolm E. Lines, Principles and Applications of Ferroelectrics and Related Materials ,(2001)
Z. Gong, R. E. Cohen, Molecular dynamics study of pbtio3 using non-empirical potentials Ferroelectrics. ,vol. 136, pp. 113- 124 ,(1992) , 10.1080/00150199208016071
Feng Tsai, J. M. Cowley, Thickness dependence of ferroelectric domains in thin crystalline films Applied Physics Letters. ,vol. 65, pp. 1906- 1908 ,(1994) , 10.1063/1.112835
B. Cord, R. Courths, Photoemission study of BaTiO3(100) surfaces Surface Science. ,vol. 152, pp. 1141- 1146 ,(1985) , 10.1016/0039-6028(85)90532-1
Tokihisa Hikita, Takashi Hanada, Masahiro Kudo, Maki Kawai, Structure and electronic state of the TiO2 and SrO terminated SrTiO3(100) surfaces Surface Science. ,vol. 287, pp. 377- 381 ,(1993) , 10.1016/0039-6028(93)90806-U
R. A. Powell, W. E. Spicer, Photoemission investigation of surface states on strontium titanate Physical Review B. ,vol. 13, pp. 2601- 2604 ,(1976) , 10.1103/PHYSREVB.13.2601
T. Wolfram, E. A. Kraut, F. J. Morin, d-Band Surface States on Transition-Metal Perovskite Crystals: I. Qualitative Features and Application to SrTiO3 Physical Review B. ,vol. 7, pp. 1677- 1694 ,(1973) , 10.1103/PHYSREVB.7.1677
S. Ellialtioǧlu, T. Wolfram, Victor E. Henrich, Surface states on n-type SrTiO3 Solid State Communications. ,vol. 27, pp. 321- 324 ,(1978) , 10.1016/0038-1098(78)90045-5
Masaru Tsukada, Chikatoshi Satoko, Hirohiko Adachi, Surface Electronic Structure of SrTiO 3 Studied by the DV-Xα Cluster Method Journal of the Physical Society of Japan. ,vol. 48, pp. 200- 210 ,(1980) , 10.1143/JPSJ.48.200