Electronic band structure of sulphide spinels CuM2S4 (M=Co, Rh,Ir)

T. Oda, M. Shirai, N. Suzuki, K. Motizuki

研究成果: Article査読

89 被引用数 (Scopus)

抄録

Full-potential linearized augmented-plane-wave band calculations based on the local density approximation are performed for three sulphide spinels CuM2S4 (M=Co,Rh,Ir). The electronic states near the Fermi level consist mainly of the M ndT (n=3 for Co,4 for Rh,5 for Ir) and the S 3p orbitals. A large d gamma -d$54T splitting of the M nd bands is attributed mainly to the effects of hybridization between the M nd gamma and the S 3p orbitals. The Co 3d orbitals are more localized compared with the Rh 4d and the Ir 5d orbitals. Among the three compounds, the density of states or the partial density of states of the M n/sub /components at the Fermi level is largest in CuCo2S4. The Cu 3d orbitals form relatively narrow bands. Judging from the number of Cu 3d electrons in the muffin-tin sphere the valence of the Cu ions is Cu1+ rather than Cu 2+. Hence the Cu ions are expected to be non-magnetic.

本文言語English
論文番号012
ページ(範囲)4433-4445
ページ数13
ジャーナルJournal of Physics: Condensed Matter
7
23
DOI
出版ステータスPublished - 1995 12 1
外部発表はい

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学

フィンガープリント

「Electronic band structure of sulphide spinels CuM<sub>2</sub>S<sub>4</sub> (M=Co, Rh,Ir)」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル