LaFeAsO单晶各向异性光学性质的第一性原理研究

尚学府 已出版文章查询
尚学府
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shangxuefu@yeah.net
1 陶向明 已出版文章查询
陶向明
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2 王亚伟 已出版文章查询
王亚伟
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1 谭明秋 已出版文章查询
谭明秋
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1江苏大学理学院物理系,镇江 212013

2浙江大学物理系,杭州 310027


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使用密度泛函第一性原理研究了高温超导体LaFeAsO各向异性的光学性质.在描述光学性质的计算原理和计算方法的基础上,计算了LaFeAsO的态密度、光电导谱、反射谱以及电子能量损失谱.光电导谱中,x方向与z方向有着很大差别,在沿x方向的第一个带间吸收峰出现在1.3 eV处,沿z方向出现在1.5 eV处;在反射谱与电子能量损失谱中,x方向与z方向的特征峰位置在能量较高处都是相互吻合的.分析认为,主要是电子在Fe原子之间的各个态间的跃迁所引起.考虑到温度效应对其光学性质的影响,在计算光学矩阵元时,加入Lorentz展宽δ=0.10 eV.本文的研究结果,可为实验制备以及材料性质的研究提供有价值的参考.

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语种: 中文   

基金国家自然科学基金(21146004)

关键词光学性质 密度泛函 LaFeAsO


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