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首页> 外文期刊>Physical review >Electron energy-loss spectroscopy and ab initio electronic structure of the LaOFeP superconductor
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Electron energy-loss spectroscopy and ab initio electronic structure of the LaOFeP superconductor

机译：LaOFeP超导体的电子能量损失谱和从头算电子结构

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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 (0.14μ_B/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 L_(2,3). and La M_(4,5)). A slight bump edge at ～ 44 eV shows notable orientation dependence: it can be observed in the low loss EELS spectra with qc 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 L_(2,3) and O K excitation edges in the experimental EELS data.
机译：LaOFeP超导体的电子带结构在理论上是通过第一原理方法计算的，并通过电子能量损失谱（EELS）进行了实验测量。计算表明，LaOFeP晶体中的Fe原子显示出弱的磁矩（0.14μB/原子），并且没有形成长范围的磁有序性。基于密度泛函理论的数据，还分析了带结构，费米表面和氟掺杂效应。 EELS数据的精细结构已在低损耗能量区域（<60 eV）和铁心损耗区域（OK，Fe L_（2,3）和La M_（4,5））中进行了仔细检查。在〜44 eV处有一个微小的凸起边缘，显示出显着的取向依赖性：可以在具有qc的低损耗EELS光谱中观察到，但是在q⊥c光谱中几乎看不见。退火实验表明低氧压有利于LaOFeP的超导性出现：这一事实也由实验EELS数据中的Fe L_（2,3）和O K激发边的变化证实。

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