| Fermi Surface Topology of Na0.5CoO2 from the Hybrid Density Functional |
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| 作者姓名： | 陈招英 向红军 杨金龙 |
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| 作者单位： | Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026 |
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| 基金项目： | Supported partially by the National Key Basic Research Special Foundation of China under Grant No G1999075305, the National Natural Science Foundation of China under Grant Nos 50121202 and 10474087, the USTC-HP HPC project, and the SCCAS. |
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| 摘 要： | The Fermi surface topology of Na0.5CoO2 is studied using the hybrid density functional theory. We first study a single （CoO2）^0.5- layer model with the percentage of the nonlocal Hartree-Fock exchange changing from 0% to 20%. The results show that only when the mixed nonlocal Hartree-Fock exchange is between 1% and 5%, the Fermi surface topology is similar to the experimental one. With 3% HF exchange in the hybrid density functional, considering the effects of Na ions in the Na0.5CoO2 system, we find that the Fermi surface is split to double holes and small gaps open near the intersections between the Brillouin zone and the Fermi surface. Our results show that both the amounts of the nonlocal Hartree-Fock exchange in the hybrid density functional and the Na ions have much influence on the Fermi surface topology.
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| 关 键 词： | 费米面 拓扑学 混合密度函数理论 分层模型 非局域性Hartree-Fock交换 Na0.5CoO2 |
| 收稿时间： | 2005-08-16 |
| 修稿时间： | 2005-08-16 |
Fermi Surface Topology of Na0.5CoO2 from the Hybrid Density Functional |
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| CHEN Zhao-Ying, XIANG Hong-Jun, YANG Jin-Long.Fermi Surface Topology of Na0.5CoO2 from the Hybrid Density Functional[J].Chinese Physics Letters,2005,22(12):3155-3158. |
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| Authors: | CHEN Zhao-Ying XIANG Hong-Jun YANG Jin-Long |
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