Qiao Yan-Bin(乔彦彬)a), Li Yan-Ling(李延龄)a,b), Zhong Guo-Hua(钟国华)a), Zeng Zhi(曾雉)a)†, and Qin Xiao-Ying(秦晓英)a)
a Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China; b Department of Physics, Xuzhou Normal University, Xuzhou 221116, China
Abstract The anisotropic properties of 1T- and 2H-TaS$_{2}$ are investigated by the density functional theory within the framework of full-potential linearized augmented plane wave method. The band structures of 1T- and 2H-TaS$_{2}$ exhibit anisotropic properties and the calculated electronic specific-heat coefficient $\gamma$ of 2H-TaS$_{2}$ accords well with the existing experimental value. The anisotropic frequency-dependent dielectric functions including the effect of the Drude term are analysed, where the $\varepsilon^{xx}(\omega)$ spectra corresponding to the electric field E perpendicular to the ${z}$ axis show excellent agreement with the measured results except for the $\varepsilon_{1}^{xx}(\omega)$ of 1T-TaS$_{2}$ below the energy level of 2.6 eV which is due to the lack of the enough CDW information for reference in our calculation. Furthermore, based on the values of optical effective mass ratio P of 1T and 2H phases it is found that the anisotropy in 2H-TaS$_{2}$ is stronger than that in 1T-TaS$_{2}$.
Accepted manuscript online:
PACS:
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
(Exchange, correlation, dielectric and magnetic response functions, plasmons)
Fund: Project supported by the National Natural
Science Foundation of China (Grant Nos~90503005 and 50472097),
the State Key Development Program
for Basic Research of China (Grant No~2005CB623603), Knowledge
Innovation Program of Chinese Academy of Scienc
Cite this article:
Qiao Yan-Bin(乔彦彬), Li Yan-Ling(李延龄), Zhong Guo-Hua(钟国华), Zeng Zhi(曾雉), and Qin Xiao-Ying(秦晓英) Anisotropic properties of TaS2 2007 Chinese Physics 16 3809
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