Chin. Phys. Lett.  2005, Vol. 22 Issue (12): 3155-3158    DOI:
Original Articles |
Fermi Surface Topology of Na0.5CoO2 from the Hybrid Density Functional
CHEN Zhao-Ying;XIANG Hong-Jun;YANG Jin-Long
Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026
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CHEN Zhao-Ying, XIANG Hong-Jun, YANG Jin-Long 2005 Chin. Phys. Lett. 22 3155-3158
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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.
Keywords: 71.18.+y      71.15.Mb      81.05.-t     
Published: 01 December 2005
PACS:  71.18.+y (Fermi surface: calculations and measurements; effective mass, g factor)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  81.05.-t (Specific materials: fabrication, treatment, testing, and analysis)  
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https://cpl.iphy.ac.cn/       OR      https://cpl.iphy.ac.cn/Y2005/V22/I12/03155
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