NUCLEAR TECHNIQUES, Volume. 48, Issue 2, 020102(2025)
Simulation analysis of superlattice half-order peaks caused by oxygen octahedral rotation in perovskite oxides
Figures & Tables(5)
Fig. 1. Diagrams of oxygen octahedral cell model of perovskite oxide film (a), and 2×2×2 oxygen octahedral supercell model (b)
Fig. 2. Diagram of oxygen ion positions (red atoms) in the oxygen octahedral supercell model during simulation. The numerical identification of the oxygen ion corresponds to the row number of the oxygen ion rotation position calculation matrix (color online)
Fig. 3. Diagrams of oxygen octahedral rotation (a) in the ab-plane in LaAlO3 thin films and the intensity distribution of the resulting half-order peaks in the hkl ((b) l=1, (c) l=3, (d) l=5) planes, respectively (color online)
Fig. 4. Diagrams of oxygen octahedral rotation (a) in LaVO3 thin film, and the intensity distribution of its resulting half-order peaks in the hkl ((b) l=1, (c) l=3, (d) l=5) planes, respectively (color online)
Table 1. The 27 modes of combined oxygen octahedral rotation and their corresponding "half-index diffraction peaks" hkl with significant intensities (here hkl is the miller index for the oxygen octahedral supercell)
View tableView in ArticleTable 1. The 27 modes of combined oxygen octahedral rotation and their corresponding "half-index diffraction peaks" hkl with significant intensities (here hkl is the miller index for the oxygen octahedral supercell)
复合旋转模式
Composite rotation mode
“半指数峰”的hkl规律
The hkl law of the "half-order peak"
a+b0c0 偶奇奇(k≠l); 例: 231，453 Even-odd-odd(k≠l) e.g. 231,453 a-b0c0 奇奇奇(k≠l); 例: 331，115 Odd-odd-odd(k≠l) e.g. 331,115 a0b+c0 奇偶奇(h≠l); 例: 123，345 Odd-even-odd(h≠l) e.g. 123,345 a0b-c0 奇奇奇(h≠l); 例: 331，113 Odd-odd-odd(h≠l) e.g. 331,113 a0b0c+ 奇奇偶(h≠k); 例: 132，534 Odd-odd-even(h≠k) e.g. 132,534 a0b0c- 奇奇奇(h≠k); 例: 311，313 Odd-odd-odd(h≠k) e.g. 311,313 a0b+c+ 奇偶奇或奇奇偶 Odd-even-odd or odd-odd-even a0b-c- 奇奇奇 Odd-odd-odd a0b+c- 奇偶奇或奇奇奇 Odd-even-odd or odd-odd-odd a0b-c+ 奇奇奇或奇奇偶 Odd-odd-odd or odd-odd-even a+b0c+ 偶奇奇或奇奇偶 Even-odd-odd or odd-odd-even a-b0c- 奇奇奇 Odd-odd-odd a+b0c- 偶奇奇或奇奇奇 Even-odd-odd or odd-odd-odd a-b0c+ 奇奇奇或奇奇偶 Odd-odd-odd or odd-odd-even a+b+c0 偶奇奇或奇偶奇 Even-odd-odd or odd-even-odd a-b-c0 奇奇奇 Odd-odd-odd a+b-c0 偶奇奇或奇奇奇 Even-odd-odd or odd-odd-odd a-b+c0 奇奇奇或奇偶奇 Odd-odd-odd or odd-even-odd a+b+c+ 偶奇奇或奇偶奇或奇奇偶 Even-odd-odd or odd-even-odd or odd-odd-even a-b-c- 奇奇奇 Odd-odd-odd a+b-c- 偶奇奇或奇奇奇 Even-odd-odd or odd-odd-odd a-b+c- 奇偶奇或奇奇奇 Odd-even-odd or odd-odd-odd a-b-c+ 奇奇奇或奇奇偶 Odd-odd-odd or odd-odd-even a-b+c+ 奇奇奇或奇偶奇或奇奇偶 Odd-odd-odd or odd-even-odd or odd-odd-even a+b-c+ 偶奇奇或奇奇奇或奇奇偶 Even-odd-odd or odd-odd-odd or odd-odd-even a+b+c- 偶奇奇或奇偶奇或奇奇奇 Even-odd-odd or odd-even-odd or odd-odd-odd a0b0c0 无 None
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Yajun TAO, Yongqi DONG, Zhe SUN, Zhenlin LUO. Simulation analysis of superlattice half-order peaks caused by oxygen octahedral rotation in perovskite oxides[J]. NUCLEAR TECHNIQUES, 2025, 48(2): 020102
Paper Information
Category: SYNCHROTRON RADIATION TECHNOLOGY AND APPLICATIONS
Received: May. 6, 2024
Accepted: --
Published Online: Mar. 14, 2025
The Author Email: LUO Zhenlin (LUOZhenlin)
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