Electronic structures of CaAlSi with different stacking AlSi layers by first-principles calculations

Sogo Kuroiwa, Akiyoshi Nakashima, Shin Miyahara, Nobuo Furukawa, Jun Akimitsu

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


The full-potential linear augmented plane-wave calculations have been applied to investigate the systematic change of electronic structures in CaAlSi due to different stacking sequences of AlSi layers. The present ab-initio calculations have revealed that the multistacking, buckling and 60° rotation of AlSi layer affect the electronic band structure in this system. In particular, such a structural perturbation gives rise to the disconnected and cylindrical Fermi surface along the M-L lines of the hexagonal Brillouin zone. This means that multistacked CaAlSi with the buckling AlSi layers increases degree of two-dimensional electronic characters, and it gives us qualitative understanding for the quite different upper critical field anisotropy between specimens with and without superstructure as reported previously.

Original languageEnglish
Article number113705
Journaljournal of the physical society of japan
Issue number11
Publication statusPublished - Nov 2007
Externally publishedYes


  • CaAlSi
  • Electronic properties
  • Fermi surface
  • First-principles calculations
  • Superstructure

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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