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 degrees 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.
@article{arxiv.0710.3437,
title = {Electronic Structures of CaAlSi with Different Stacking AlSi Layers by First-Principles Calculations},
author = {S. Kuroiwa and A. Nakashima and S. Miyahara and N. Furukawa and J. Akimitsu},
journal= {arXiv preprint arXiv:0710.3437},
year = {2009}
}
Comments
4 pages, 4 figures, to be published in J. Phys. Soc. Jpn