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中国物理学会期刊

型烧绿石氧化物超导体AOs2O6 (A=K, Rb) 的声子软化与超导电性

CSTR: 32037.14.aps.61.137402

Phonon softening and superconductivity of -pyrochlore oxide superconductors AOs2O6 (A=K, Rb)

CSTR: 32037.14.aps.61.137402
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  • 运用基于密度泛函理论的第一性原理计算方法, 研究两种 型烧绿石氧化物超导体AOs2O6(A=K, Rb) 的结构稳定性, 声子软化以及与超导电性的关系. 通过计算发现, AOs2O6中碱金属原子A(=K, Rb) 沿〈111〉晶向具有不稳定性, 且以K原子的不稳定性更为突出. 同时, 计算得到的KOs2O6在布里渊区中心的声子频率普遍比RbOs2O6的低, 使得KOs2O6的电声子耦合常数比RbOs2O6的大. 本文计算结果表明, 较小的碱金属原子K位于较大的氧笼子中, 活动性较强, 导致声子的软化, 是引起KOs2O6具有较强的电声子耦合及较高的超导转变温度的根本原因. 这些结果对解释两种 型烧绿石氧化物超导体AOs2O6(A=K, Rb) 的超导电性具有重要意义.

     

    Using the first-principles calculational method based on the density functional theory, we study the structural instabilities, phonon softenings, and their relation to the superconductivities of two -pyrochlore oxide superconductors AOs2O6(A=K, Rb). It is found that there are structural instabilities of alkali ions along the 〈111〉 direction in the two -pyrochlore oxide superconductors AOs2O6(A=K, Rb), especially in KOs2O6. Meanwhile, a comparison of the phonon frequency at zone-center between KOs2O6 and RbOs2O6 shows that the frequency of KOs2O6 is lower in general than that of RbOs2O6, leading to the stronger electron-phonon coupling. We conclude that K atom located in a large oxygen cage has an unusual large atomic displacement parameter and strong activity, thereby resulting in strong phonon softening. This is the foundamental cause for stronger electron-phonon coupling and higher superconducting transition temperature of KOs2O6. These are of significance for explaining the superconductivities in -pyrochlore oxide superconductors AOs2O6(A=K, Rb).

     

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