Abstract： 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.
(Specific materials: fabrication, treatment, testing, and analysis)
引用本文:
CHEN Zhao-Ying;XIANG Hong-Jun;YANG Jin-Long. Fermi Surface Topology of Na0.5CoO2 from the Hybrid Density Functional[J]. 中国物理快报, 2005, 22(12): 3155-3158.
CHEN Zhao-Ying, XIANG Hong-Jun, YANG Jin-Long. Fermi Surface Topology of Na0.5CoO2 from the Hybrid Density Functional. Chin. Phys. Lett., 2005, 22(12): 3155-3158.
2005, Vol. 22 
