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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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铁基超导材料fete0.5se0.5的第一性原理研究
, PP. 43-47
Keywords: 铁基超导,晶格动力学,电声子相互作用,第一性原理
Abstract:
采用第一性原理计算了fete0.5se0.5在两种不同结构模型下的电子结构、晶格动力学以及电声子相互作用.结果表明:用两种结构模型计算得到的电子结构大致相同,费米面附近的态密度主要来自fed电子的贡献.对两种模型我们根据不可约表示分析了γ点的光学模频率,并给出了声子谱及声子态密度.用模型1和模型2计算得到的电声子耦合常数λ分别为0.20和0.22,都非常弱,无法解释实验上较高的超导转变温度.因此,超导材料fete0.5se0.5和其他的铁基超导材料一样,都不属于常规的电声子耦合超导材料.
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