Electron energy-loss spectroscopy and ab initio electronic structure of the LaOFeP superconductor

Abstract

The electronic band structures of the LaOFeP superconductor have been calculated theoretically by the first-principles method and measured experimentally by electron energy loss spectroscopy (EELS). The calculations indicate that the Fe atom in a LaOFeP crystal shows a weak magnetic moment (0.14μB/atom) and does not form a long-range magnetic ordering. Band structure, Fermi surfaces, and fluorine-doping effects are also analyzed based on the data of the density functional theory. The fine structures of the EELS data have been carefully examined in both the low loss energy region (<60 eV) and the core losses region (O K, Fe L2,3, and La M4,5). A slight bump edge at ∼44 eV shows notable orientation dependence: it can be observed in the low loss EELS spectra with q∥c but becomes almost invisible in the q⊥c spectra. Annealing experiments indicate that low oxygen pressure favors the appearance of superconductivity in LaOFeP: this fact is also confirmed by the changes of Fe L2,3 and O K excitation edges in the experimental EELS data.

Source-reported materials — not catalogue approval

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