Abstract
The atomic and electronic structure at a Σ3(111) grain boundary in BaTiO3 was investigated by the first-principles band-structure DMol3 total energy/atomic force method within the local-density approximation. Our first-principles calculations indicate an expansion of the nearest Ti-Ti spacing across the grain-boundary plane and a contraction of the nearest BaO-BaO spacing, in excellent agreement with the experimental observation of Jia and Thust [Phys. Rev. Lett. 82, 5052 (1999)]. An additional attraction of oxygen atoms to the nearest Ti atom pairs, as well as a small volume expansion, are also found at the grain boundary. The atomic displacements were explained with an electronic structure analysis.
| Original language | English |
|---|---|
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 63 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - Dec 27 2001 |
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ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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Atomic displacements at a Σ3(111) grain boundary in BaTiO3 : A first-principles determination. / Geng, W. T.; Zhao, Yu Jun; Freeman, Arthur J; Delley, B.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 63, No. 6, 27.12.2001.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Atomic displacements at a Σ3(111) grain boundary in BaTiO3
T2 - A first-principles determination
AU - Geng, W. T.
AU - Zhao, Yu Jun
AU - Freeman, Arthur J
AU - Delley, B.
PY - 2001/12/27
Y1 - 2001/12/27
N2 - The atomic and electronic structure at a Σ3(111) grain boundary in BaTiO3 was investigated by the first-principles band-structure DMol3 total energy/atomic force method within the local-density approximation. Our first-principles calculations indicate an expansion of the nearest Ti-Ti spacing across the grain-boundary plane and a contraction of the nearest BaO-BaO spacing, in excellent agreement with the experimental observation of Jia and Thust [Phys. Rev. Lett. 82, 5052 (1999)]. An additional attraction of oxygen atoms to the nearest Ti atom pairs, as well as a small volume expansion, are also found at the grain boundary. The atomic displacements were explained with an electronic structure analysis.
AB - The atomic and electronic structure at a Σ3(111) grain boundary in BaTiO3 was investigated by the first-principles band-structure DMol3 total energy/atomic force method within the local-density approximation. Our first-principles calculations indicate an expansion of the nearest Ti-Ti spacing across the grain-boundary plane and a contraction of the nearest BaO-BaO spacing, in excellent agreement with the experimental observation of Jia and Thust [Phys. Rev. Lett. 82, 5052 (1999)]. An additional attraction of oxygen atoms to the nearest Ti atom pairs, as well as a small volume expansion, are also found at the grain boundary. The atomic displacements were explained with an electronic structure analysis.
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U2 - 10.1103/PhysRevB.63.060101
DO - 10.1103/PhysRevB.63.060101
M3 - Article
AN - SCOPUS:85039011288
VL - 63
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 6
ER -