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Energetics and structural stability of Cs3C60 |
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| Authors: | Susumu Saito Koichiro Umemoto Steven G Louie Marvin L Cohen |
| Institution: | a Department of Physics, University of California, 366 Le Conte Hall 7300, Berkeley, CA 94720-7300, USA b Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA c Department of Physics, Tokyo Institute of Technology, Tokyo 152-8551, Japan d Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455, USA |
| Abstract: | Using the ab initio pseudopotential total-energy method and the density-functional theory, we study the energetics of face-centered-cubic Cs3C60 which is a material of great interest as a possible high transition-temperature superconductor. At the optimized lattice constant the volume per C60 is found to be smaller than the the most-stable hexagon-coordination A15 phase, while the total energy of the fcc phase is about 0.9 eV higher than the A15 phase. These results indicate that a low-temperature and high-pressure synthesis method might be a possible way to produce the fcc Cs3C60 phase. In addition, it is also found that the A15 Cs3C60 should show a phase transformation from a hexagon-coordination phase to a pentagon-coordination phase under hydrostatic pressure. |
| Keywords: | 61 48 +c 74 70 Wz 64 60 &minus i |
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