Electronic structure and Fermi surface character of LaNiPO from first principles

  title={Electronic structure and Fermi surface character of LaNiPO from first principles},
  author={Wei-bing Zhang and Xiao-Bing Xiao and Weiyang Yu and Na Wang and Bi-yu Tang},
  journal={Physical Review B},
Based on first-principles calculation, we have investigated electronic structure of a ZrCuSiAs structured superconductor LaNiPO. The density of states, band structures, and Fermi surfaces have been given in detail. Our results indicate that the bonding of the La\char21{}O and Ni\char21{}P is strongly covalent whereas binding property between the LaO and NiP blocks is mostly ionic. It is also found that four bands are across the Fermi level and the corresponding Fermi surfaces all have a two… 
18 Citations
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