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2007 Volume 16 Issue 12
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Qiao Yan-Bin, Li Yan-Ling, Zhong Guo-Hua, Zeng Zhi, Qin Xiao-Ying. 2007: Anisotropic properties of TaS2, Chinese Physics B, 16(12): 3809-3814.
Citation: Qiao Yan-Bin, Li Yan-Ling, Zhong Guo-Hua, Zeng Zhi, Qin Xiao-Ying. 2007: Anisotropic properties of TaS2, Chinese Physics B, 16(12): 3809-3814.
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Anisotropic properties of TaS2

  • Key Laboratory of Materials Physic, Institute of Solid State Physic,Chinese Academy of Sciences, Hefei 230031, China

  • Key Laboratory of Materials Physic, Institute of Solid State Physic,Chinese Academy of Sciences, Hefei 230031, China;Department of Physic, Xuzhou Normal University, Xuzhou 221116, China

  • Available Online: 30/12/2007
  • Fund Project: the National Natural Science Foundation of China(Grant 90503005 and 50472097)%the State Key Development Program for Basic Research of China(Grant 2005CB623603)%Knowledge Innovation Program of Chinese Academy of Sciences, and Director Grants of Hefei Institutes of Physical Sciences
  • The anisotropic properties of 1T- and 2H-TaS2 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-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 εxx(ω) spectra corresponding to the electric field E perpendicular to the z axis show excellent agreement with the measured results except for the ε1xx(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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Anisotropic properties of TaS2

  • Available Online: 30/12/2007

Abstract: The anisotropic properties of 1T- and 2H-TaS2 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-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 εxx(ω) spectra corresponding to the electric field E perpendicular to the z axis show excellent agreement with the measured results except for the ε1xx(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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