Electronic structure and magnetic and optical properties of nias-type transition-metal chalcogenides mx (M=fe, co; x = s, se)

Hiroaki Ikeda, Masafumi Shirai, Naoshi Suzuki, Kazuko Motizuki

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Electronic band structure calculations are performed for MX (M=Fe, Co; X=S, Se) with the ideal NiAs-type structure by using a linearized augmented-plane-wave (LAPW) method. The denstity of states (DOS) at the Fermi level in the non-magnetic state is significantly reduced with decreasing the lattice constant c. This result is consistent with the fact that FeS (or Fe7Se8) having a larger c value shows a magnetic ordering, while CoS (or Co7Se8) dose not. In the optical conductivity calculated by neglecting the transition matrix elements, a prominent peak is found at 0.5 eV for FeSe, while a broad hump exists around 1.5 eV for CoSe. The results show good correspondence to experimental data obtained for Fe7Se8 and Co7Se8.

Original languageEnglish
Pages (from-to)301-303
Number of pages3
JournalJapanese journal of applied physics
Volume32
Issue numberS3
DOIs
Publication statusPublished - 1993 Jan
Externally publishedYes

Keywords

  • CoS
  • CoSe
  • Electronic band structure
  • FeS
  • FeSe
  • LAPW method
  • NiAs-type structure
  • Optical con ductivity

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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