Prediction of Superconductivity in 3d Transition-Metal Based Antiperovskites via Magnetic Phase Diagram
Prediction of Superconductivity in 3d Transition-Metal Based Antiperovskites via Magnetic Phase Diagram
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DOI：
10.7566/jpsj.83.054704
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发表时间：
2013-11
影响因子：
1.7
通讯作者：
D. Shao;W. Lu;P. Tong;S. Lin;J. Lin;Y. Sun
中科院分区：
文献类型：
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作者：
D. Shao;W. Lu;P. Tong;S. Lin;J. Lin;Y. Sun
采用密度泛函理论对一系列三维过渡金属反钙钛矿化合物AXM 3的电子结构、磁性和晶格动力学进行了理论研究。基于Stoner判据，绘制了碳基反钙钛矿材料ACM 3的磁相图。在相图中，处于铁磁边界附近的非磁性基态化合物具有较高的N（EF）值，这可能导致较大的电子-声子耦合，使化合物超导化.为了证实这一推论，我们系统地计算了一系列铬基反钙钛矿ACCr 3和ANCr 3的声子谱和电声耦合。结果表明，AlCCr_3、GaCCr_3和ZnNCr_3是中等耦合BCS超导体。讨论了自旋涨落对超导电性的影响。此外，从磁相图预测了其他潜在的超导体AXM 3，包括一些新的Co和Fe基反钙钛矿超导体。
We theoretically studied the electronic structure, magnetic properties, and lattice dynamics of a series of 3d transition-metal antiperovskite compounds AXM3 by density function theory. Based on the Stoner criterion, we drew the magnetic phase diagram of carbon-based antiperovskites ACM3. In the phase diagram, compounds with non-magnetic ground state but locating near the ferromagnetic boundary are suggested to have high N(EF) that may cause sizeable electron–phonon coupling and make the compounds superconducting. To approve this deduction, we systematically calculated the phonon spectra and electron–phonon coupling of a series of Cr-based antiperovskites ACCr3 and ANCr3. The results show that AlCCr3, GaCCr3, and ZnNCr3 could be moderate coupling BCS superconductors. The influence of spin fluctuation on superconductivity are discussed. Furthermore, other potential superconducting AXM3 including some new Co- and Fe-based antiperovskite superconductors are predicted from the magnetic phase diagram.