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Global search for low-lying crystal structures using the artificial force induced reaction method : A case study on carbon
| Title: | Global search for low-lying crystal structures using the artificial force induced reaction method : A case study on carbon |
| Authors: | Takagi, Makito Browse this author | | Taketsugu, Tetsuya Browse this author | | Kino, Hiori Browse this author | | Tateyama, Yoshitaka Browse this author | | Terakura, Kiyoyuki Browse this author | | Maeda, Satoshi Browse this author →KAKEN DB |
| Issue Date: | 30-May-2017 |
| Publisher: | American Physical Society (APS) |
| Journal Title: | Physical Review B |
| Volume: | 95 |
| Issue: | 18 |
| Start Page: | 184110 |
| Publisher DOI: | 10.1103/PhysRevB.95.184110 |
| Abstract: | We propose an approach to perform the global search for low-lying crystal structures from first principles, by combining the artificial force induced reaction (AFIR) method and the periodic boundary conditions (PBCs). The AFIR method has been applied extensively to molecular systems to elucidate the mechanism of chemical reactions such as homogeneous catalysis. The present PBC/AFIR approach found 274 local minima for carbon crystals in the C-8 unit cell described by the generalized gradient approximation-Perdew-Burke-Ernzerhof functional. Among many newly predicted structures, three low-lying structures, which exhibit somewhat higher energy compared with those previously predicted, such as Cco-C-8 (Z-carbon) and M-carbon, are further discussed with calculations of phonon and band dispersion curves. Furthermore, approaches to systematically explore two- or one-dimensional periodic structures are proposed and applied to the C-8 unit cell with the slab model. These results suggest that the present approach is highly promising for predicting crystal structures. |
| Rights: | ©2017 American Physical Society |
| Type: | article |
| URI: | http://hdl.handle.net/2115/67066 |
| Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 前田 理
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