Electronic structure and Fermi surface character of LaONiP from first principles

Abstract

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-O and Ni-P is strongly covalent whereas binding property between the LaO and NiP blocks is mostly ionic. It's also found that four bands are across the Fermi level and the corresponding Fermi surfaces all have a two-dimensional character. In addition, we also give the band decomposed charge density, which suggests that orbital components of Fermi surfaces are more complicated than cuprate superconductors.

Submitted to Phys.Rev.B

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• Stoichiometry, Spin Fluctuations, and Superconductivity in LaNiPO
• Electronic structure of the 344-type superconductors La3(Ni;Pd)4(Si;Ge)4 by ab initio calculations
• Electronic structure of superconducting Lu2Ni3Si5 and its reference compound Y2Ni3Si5 by ab initio calculations
• Correlation effects in Ni 3d states of LaNiPO
• Electronic properties of new low-temperature superconductors: 3.3K (Ni2P2)(Sr4Sc2O6) and 2.7K (Ni2As2)(Sr4Sc2O6) from first principles