Electronic band structures of mixed valence compounds Cs2Au2X6 (X = Cl, Br, I)

研究成果: Article査読

7 被引用数 (Scopus)

抄録

Electronic band-structure calculations are carried out for mixed valence compounds Cs2Au2X6 (X = Cl, Br, I) by using the self-consistent augmented-plane-wave (APW) method. The calculations are performed for an ideal cubic perovskite-type structure as well as a tetragonal structure observed at ambient pressure. For the cubic structure, conduction bands consist of hybridized Au 5dγ and Cl 3p (or Br 4p, I 5p) states and have (dpσ) antibonding character. A part of the Fermi surface shows clearly strong nesting feature for a wavevector (Π/a0, Π/a0, Π/a0), where a0 denotes a lattice constant of the cubic structure. The nesting effect of the Fermi surface is responsible for the lattice distortion observed at ambient pressure. For the tetragonal structure, an energy gap of about 1 eV appears in the electronic band structure. Optical spectra and contact charge density at Au nuclei calculated based on the band structure show qualitative agreement with recent measurements.

本文言語English
ページ(範囲)3389-3394
ページ数6
ジャーナルSynthetic Metals
56
2-3
DOI
出版ステータスPublished - 1993 4 5
外部発表はい

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学
  • 材料力学
  • 機械工学
  • 金属および合金
  • 材料化学

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