| Anisotropic properties of TaS2 |
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| 作者姓名： | 乔彦彬 李延龄 钟国华 曾 雉 秦晓英 |
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| 作者单位： | Key Laboratory of Materials Physics, Institute of Solid
State Physics,
Chinese Academy of Sciences, Hefei 230031, China;Key Laboratory of Materials Physics, Institute of Solid
State Physics,
Chinese Academy of Sciences, Hefei 230031, China;Department of Physics, Xuzhou Normal University, Xuzhou
221116, China;Key Laboratory of Materials Physics, Institute of Solid
State Physics,
Chinese Academy of Sciences, Hefei 230031, China;Key Laboratory of Materials Physics, Institute of Solid
State Physics,
Chinese Academy of Sciences, Hefei 230031, China;Key Laboratory of Materials Physics, Institute of Solid
State Physics,
Chinese Academy of Sciences, Hefei 230031, China |
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| 基金项目： | 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 |
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| 摘 要： | The anisotropic properties of 1T- and 2H-TaS2 axe investigated by the density functional theory within the framework of full-potential linearized augmented plane wave method. The band structures of 1T- and 2H-TaS2 exhibit anisotropic properties and the calculated electronic specific-heat coefficient γ of 2H-TaS2 accords well with the existing experimental value. The anisotropic frequency-dependent dielectric functions including the effect of the Drude term are analysed, where the ε^xx（ω） spectra corresponding to the electric field E perpendicular to the z axis show excellent agreement with the measured results except for the ε1^xx（ω） of 1T-TaS2 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-TaS2 is stronger than that in 1T-TaS2.
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| 关 键 词： | 各向异性 电子 结构分析 电介质 |
| 文章编号： | 1009-1963/2007/16（12）/3809-06 |
| 收稿时间： | 2007-01-02 |
| 修稿时间： | 2007-05-17 |
Anisotropic properties of TaS2 |
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| Qiao Yan-Bin,Li Yan-Ling,Zhong Guo-Hu,Zeng Zhi and Qin Xiao-Ying.Anisotropic properties of TaS2[J].Chinese Physics B,2007,16(12):3809-3814. |
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| Authors: | Qiao Yan-Bin Li Yan-Ling Zhong Guo-Hu Zeng Zhi and Qin Xiao-Ying |
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| Affiliation: | Key Laboratory of Materials Physics, Institute of Solid
State Physics,
Chinese Academy of Sciences, Hefei 230031, China; Key Laboratory of Materials Physics, Institute of Solid
State Physics,
Chinese Academy of Sciences, Hefei 230031, China;Department of Physics, Xuzhou Normal University, Xuzhou
221116, China |
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| Abstract: | The anisotropic properties of 1{T}-
and 2{H}-TaS$_{2}$ are investigated by the density functional theory
within the framework of full-potential linearized augmented plane wave
method.
The band structures of 1{T}- and 2{H}-TaS$_{2}$ exhibit anisotropic
properties and the calculated electronic specific-heat coefficient $\gamma$ of
2{H}-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 ${\bm E}$
perpendicular to the ${z}$ axis show
excellent agreement with the measured results
except for the $\varepsilon_{1}^{xx}(\omega)$ of 1{T}-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 \emph{P} of 1{T} and 2{H} phases
it is found
that the anisotropy in 2{H}-TaS$_{2}$ is stronger than that in 1{T}-TaS$_{2}$. |
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| Keywords: | anisotropic property band structure dielectric function |
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