목차
1. 머리말 1
2. NEB 방법이란? 2
3. 주요 고려사항들 4
3.1. 수퍼셀 (Supercell)의 크기 4
3.2. 수도퍼텐셜 (Pseudopotential)의 선택 5
3.3/3.5. 'U or no U?' 5
4. NEB 방법의 예 6
5. 맺는 말 7
참고문헌 7
Table 1. Bader Analysis for Li3Mo18S24 system 5
Table 2. U Parameters Computed by Ceder group 6
Fig. 1. Schematics of electro-chemical operation for a LiCoO₂ battery. 1
Fig. 2. Crystal structures of the three Li-batteries in which the Li+ ions (small balls) are mobile through the 2D (layered), 3D (spinel), and 1D (olivine) cathode materials. 2
Fig. 3. Schematics of NEB (Nudged Elastic Band) method. (Image from June Gunn Lee, Computational Materials Science: An Introduction, Taylor and Francis Group, LLC, 280 pp, 2011.) 2
Fig. 4. (a) (Mo6S8)3 supercell (Mo6 are highlighted as octahedrons), (b) Two different insertion sites (red balls and green balls) for foreign cations). 4
Fig. 5. (a) M36(Mo6S8)₃ supercell (M; insertion site) (b) Four representative paths for 3D diffusion in M36(Mo6S8)₃. 4
Fig. 6. Schematics for the background theory of +U method. 5
Fig. 7. (a) Trajectory of Li#5 ions through Path3, (b) Barrier energies of Li#5 ions through Path3 for the Li5(Mo6S8)₃ system. 6