六角LuFeO $_3$薄膜的晶场分裂和光学带隙
Cyrstal field splitting and optical band gap of hexagonal LuFeO$_3$ films
摘要：
使用X射线吸收和光谱学研究了六角LuFeO $_3$薄膜。Fe $^{3+}$的晶体分裂被提取为$E_{e'}-E_{e"}$ =0.7 eV和$E_{a_1'}-E_{e'}$ =0.9 eV，并且假定直接带隙，确定2.0 eV的光学带隙。第一性原理计算证实了实验结果，即晶场分裂态的相对能量确实遵循$E_{a_1'}>E_{e'}>E_{e"}$，但数值略有低估，带隙为1.35 eV。
英文摘要：
Hexagonal LuFeO$_3$ films have been studied using x-ray absorption and optical spectroscopy. The crystal splittings of Fe$^{3+}$ are extracted as $E_{e'}-E_{e"}$=0.7 eV and $E_{a_1'}-E_{e'}$=0.9 eV and a 2.0 eV optical band gap is determined assuming a direct gap. First-principles calculations confirm the experiments that the relative energies of crystal field splitting states do follow $E_{a_1'}>E_{e'}>E_{e"}$ with slightly underestimated values and a band gap of 1.35 eV.
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