Electronic Structure of Tetragonal and Monoclinic TlS Crystals(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)

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概要

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• Thallium monosulfide, TlS, contains Tl^<1+> and Tl^<3+> ions and is classified as a mixed valence compound. TlS is also known to crystallize into two different structures, chain type tetragonal structure and layer type monoclinic structure. In this study, electronic structures of the tetragonal and monoclinic TlS have been studied using linear-muffin-tin-orbital (LMTO) calculations. The calculated band dispersions show that tetragonal T1S has an indirect gap from T(2π/a, 0, 0) to W(π/a, π/a, π/c), and that monoclinic TlS has a direct gap at Γ. For both crystals, the main valence bands are composed of two parts. The lower valence bands are derived from Tl6_s-S 3p bonding states, while the upper valence bands are derived mainly from S 3p states. The top of the valence bands has some character of the Tl^<1+> 6s-S 3p antibonding state. For monoclinic TlS, the microscopic mechanism of the structural phase transition is argued in terms of the present band results. The calculated densities of states (DOS's) are also compared with previously reported photoemission data.

• 2004-06-15

著者

• Kashida Shoji

  Department Of Environmental Science Niigata University

• SHIMOSAKA Wataru

  Graduate School of Science and Technology, Niigata University

• Shimosaka Wataru

  Graduate School Of Science And Technology Niigata University:(present Address)ntt Communications

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