Abstract
The prospect of lattice structure and ferroelectricity of SnTiO3 have been studied by first-principles calculations within local density approximation. The results showed that the SnTiO3 has the minimum total energy within almost tetragonal perovskite structure of a=fr=3.80 Å, c=4.09 Å. The calculated electronic structure of SnTiO3 resembles that of PbTiO3 because the Ti 3d states, Sn 5s and 5p states hybridize with the O 2p orbitals. The moment of spontaneous polarization of SnTiO3 was estimated as 73 μ C/cm2, which is as large as that of PbTiO3.
Original language | English |
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Pages (from-to) | 211-216 |
Number of pages | 6 |
Journal | Materials Research Society Symposium - Proceedings |
Volume | 748 |
Publication status | Published - 2003 |
Event | Ferroelectric Thin Films XI - Boston, MA, United States Duration: 2002 Dec 2 → 2002 Dec 5 |
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering